Pith. sign in

REVIEW 3 major objections 5 minor 51 references

Synergistic Effects of Phosphorus Doping and Oxygen Vacancies on Formaldehyde Oxidation over CeO$_2$(111): A First Principles Investigation

T0 review · 3 major / 5 minor · reviewed 2026-08-02 · deepseek-v4-flash

Challenge this review Re-run · record.json Download PDF Read on arXiv ↗ Review JSON

Pith's one-line read Phosphorus-doped ceria with an oxygen vacancy lowers the C–H cleavage barrier for formaldehyde oxidation by 0.84 eV, pointing to a cheap, room-temperature catalyst.

desk verdict Standard DFT+U screen of P-doped ceria for HCHO oxidation; the mechanism may be real but it sits on a metastable substitutional site whose catalytic relevance is asserted, not shown. read the letter →

arxiv 2607.14972 v1 pith:OAAOFM6V submitted 2026-07-16 cond-mat.mtrl-sci

Tarek Ayadi , Mourad Debbichi , Michael Badawi , Fabien Pascale , Adel Mesbah , Sébastien Lebègue This is my paper · ORCID
classification cond-mat.mtrl-sci
keywords formaldehydeoxidationceriaphosphorusdopingoxygenvacancydensityfunctionaltheoryC-Hactivationindoorairpurificationlow-temperaturecatalysis
verification ladder T0 review T1 audit T2 compute T3 formal

The pith

A machine-rendered reading of the paper's core claim, the machinery that carries it, and where it could break.

The reading

This paper tries to establish that a single phosphorus atom replacing a cerium atom on the (111) surface of ceria, together with the oxygen vacancy that the dopant provokes, turns an otherwise sluggish oxide into an active low-temperature catalyst for formaldehyde oxidation. Using first-principles calculations, the authors show that the combined defect adsorbs HCHO at -2.65 eV, about four times more strongly than pristine ceria, and reduces the key C-H bond-cleavage barrier from 1.71 eV to 0.87 eV. They argue the P5+ site plus vacancy creates Ce3+ states and a peroxide species that accepts the hydrogen atoms, and that the products CO2 and H2O desorb in about 0.59 seconds at 300 K. If correct, this points to an inexpensive, abundant-element catalyst for removing a common indoor air pollutant at room temperature.

What carries the argument

The load-bearing object is the substitutional P5+ defect coupled with an adjacent oxygen vacancy on the ceria (111) surface. P replaces Ce and binds to two surface and one subsurface oxygen with short 1.50-1.55 Å bonds, creating a Lewis-acid anchor; the vacancy supplies two extra electrons that localize on cerium as Ce3+ states, narrow the band gap from 2.26 to 2.09 eV, and later reduce O2 to a peroxide. The reaction is carried through a dioxymethylene-type intermediate in which HCHO bridges the P dopant (P-O) and a surface oxygen (C-O), and the peroxide accepts the hydrogen atoms one at a time.

What would settle it

Prepare P-doped ceria under oxygen-rich conditions and measure the P coordination with P K-edge X-ray absorption or 31P magic-angle-spinning NMR. If the spectra show phosphate (CePO4-type) tetrahedra, or if X-ray diffraction detects a separate CePO4 phase, then the substitutional P5+-vacancy model at the heart of the mechanism is not the active configuration.

Watch

Extended reading notes

Core claim

On the paper's own terms, the central discovery is that P5+ substitutional doping and an oxygen vacancy act synergistically on CeO2(111): the phosphorus atom, in a phosphate-like coordination, anchors the carbonyl oxygen of HCHO while a neighboring surface oxygen binds the carbon, generating a dioxymethylene-type intermediate with an adsorption energy of -2.65 eV. The charge imbalance from P5+ occupying a Ce4+ site makes oxygen-vacancy formation exothermic (-0.64 eV under oxygen-rich conditions) and leaves two electrons that reduce adjacent Ce4+ to Ce3+. Those electrons are later transferred to co-adsorbed O2, forming a peroxide (O2^2-) species that successively abstracts the two C-H hydroge

Load-bearing premise

The paper assumes the phosphorus atom actually sits as a substitutional P5+ at a cerium site with an adjacent oxygen vacancy; if real P-doped ceria instead forms separate cerium phosphate or phosphate-like phases, the predicted adsorption and barrier reductions would not apply to the material.

Editorial extensions

If this is right

  • If the computed barriers hold, defective P-doped ceria should completely oxidize formaldehyde at or near room temperature, since both C-H barriers (0.62 and 0.87 eV) are well below the 1.71 eV benchmark of pristine ceria and comparable to noble-metal-doped systems.
  • The negative vacancy formation energy (-0.64 eV) implies that under oxygen-rich reaction conditions the active phase is an oxygen-deficient P-doped cerium oxide, not stoichiometric CeO2, meaning experiments should target the CeO2-x form.
  • The short CO2/H2O desorption time (~0.59 s at 300 K) implies the catalyst self-regenerates and should not suffer product poisoning during continuous operation.
  • Strong formaldehyde adsorption combined with weak product adsorption is a classic Sabatier-type compromise, suggesting the catalyst sits in a regime where turnover is limited by the two C-H activation steps rather than by adsorption or desorption.
  • Since phosphorus is abundant and cheap, a working P-CeO2 catalyst would provide an economical alternative to Pt, Au, and Ru for indoor air purification.

Reading between the lines

Editorial extensions of the paper, not claims the author makes directly.

  • In my reading, the pivotal untested step is synthesis: the paper itself reports a positive substitutional formation energy (+3.32 eV) and acknowledges that bulk CePO4 is the equilibrium phase. Whether non-equilibrium methods really embed isolated P5+ in the ceria lattice, rather than forming a phosphate shell, is an experimental question that determines whether the proposed mechanism is the one op
  • The vacancy formation energy is computed with a known systematic overestimate of O2 binding; a corrected O2 reference could shift Ef(VO) positive, weakening the claim that the defective surface is spontaneous, although the trend relative to pristine ceria may remain.
  • A direct experimental check would be temperature-programmed desorption or diffuse-reflectance infrared spectroscopy of HCHO on P-doped ceria: the predicted strong chemisorption (P-O and surface O-C bonds) should show a distinct dioxymethylene intermediate and a first-order C-H activation step near 300-400 K.
  • The same P-vacancy synergy may extend to other volatile organic compounds with carbonyl groups (acetaldehyde, acetone), but the paper does not test this, and transferability is not assured.
Share X Bluesky LinkedIn Reddit HN

Signed reviews

No signed human review yet.

Editorial analysis

A structured set of objections, weighed in public.

Desk editor's note, referee report, and a circularity audit.

Referee Report

3 major / 5 minor

Summary. The paper uses DFT+U with dispersion corrections and AIMD to study formaldehyde oxidation on P-doped CeO2(111). The authors report that a P atom substitutes at a surface Ce site in a P5+-like state, with a positive formation energy of 3.32 eV. On this doped surface, the oxygen vacancy formation energy becomes strongly negative (-0.64 eV), HCHO adsorbs at -2.65 eV, and the C-H cleavage barriers in the oxidation pathway are 0.62 eV and 0.87 eV, compared with 1.71 eV on pristine CeO2(111). They further report rapid desorption of CO2 and H2O (τ ~ 0.59 s at 300 K) and AIMD stability at 300 K. The central claim is that the combination of P5+ substitution and an oxygen vacancy produces a catalyst with enhanced HCHO activation and efficient product release.

Significance. If the substitutional P5+ site is the operative catalytic configuration, the paper provides a plausible DFT-based mechanism for a non-noble-metal-doped ceria catalyst, with internally consistent NEB barriers and standard DFT+U settings. The work also connects electronic structure changes (Ce3+ formation, band-gap narrowing) to adsorption and reaction energetics. The use of CI-NEB with vibrational verification and AIMD at 300 K is a strength. However, the significance is conditional on the thermodynamic/kinetic accessibility of the substitutional P site, which the manuscript does not establish. The desorption-time claim also contains a concrete numerical inconsistency that should be corrected.

major comments (3)
  1. [III.A / III.C] The entire catalytic cycle is computed for a substitutional P at a Ce site whose formation energy is +3.32 eV. The text concedes (Section III.A) that this configuration is metastable with respect to separated CeO2 and CePO4, and the introduction cites refs. [18,25] showing that phosphate/CePO4 species are commonly formed in P-containing ceria. The claim that the substitutional site is kinetically accessible is unsupported. This is load-bearing: if P is present as CePO4, phosphate, or interstitial species, the predicted -2.65 eV adsorption and 0.62/0.87 eV barriers do not transfer. Please add calculations of the competing phase/PO4 species on ceria, or at minimum a quantitative kinetic argument for trapping of the substitutional site.
  2. [Section III.D, Eq. (5)] The desorption time τ=0.59 s at 300 K is not obtained from Eq. (5) with the stated data. For CO2, ΔE_des=0.27 eV gives τ=3.4e-9 s; for H2O, ΔE_des=0.49 eV gives τ=1.7e-5 s (A=10^13 s^-1). The 0.59 s value is recovered only by summing the two desorption energies before exponentiating, which Eq. (5) does not describe. Please report per-species desorption times and correct the abstract/conclusion if the summary claim changes.
  3. [Section III.C/III.D] The finite-temperature adsorption energies are not reconciled with the static values. The AIMD values are HCHO: -2.43 eV (static -2.65 eV), O2 on defective surface: -1.32 eV, and O2 co-adsorption: -1.59 eV (static -1.77 eV). Since the relative adsorption strengths of HCHO and O2 determine which co-adsorption sequence is favored, the origin of the 0.5 eV differences (thermal sampling, finite-size, definition of the reference state) should be stated explicitly.
minor comments (5)
  1. [Section II, Eq. (4)] The oxygen chemical potential is defined only as μO = 1/2EO2 in the O-rich limit. Please specify the reference state and note explicitly how the PBE O2 binding error affects the reported vacancy-formation energies.
  2. [Fig. 9] The state labels I-X are not fully defined in the text. A table or a sentence identifying each state and the energy of each elementary step would make the reaction profile much easier to follow.
  3. [Section III.D] The text states 'COO → CO2(g) + VO'; this appears to be a typo for the adsorbed CO2 species. Please correct.
  4. [Section III.D] The comparison '0.84 eV lower than pristine CeO2' should specify whether this refers to the first or second C-H cleavage (TS1 or TS2). The pristine-surface barrier for TS1 should also be quoted for completeness.
  5. [Section II] AIMD uses a tritium mass for hydrogen to prevent fictitious splitting. This choice should be mentioned as a potential isotope effect, or justified more explicitly in the context of the bond-breaking dynamics discussed later.

Circularity Check

0 steps flagged · score 0.0 of 10

No significant circularity: all key barriers and adsorption energies are computed ab initio; the positive formation-energy caveat limits applicability but does not reduce the claim to its inputs.

full rationale

The paper's derivation chain is self-contained. The load-bearing quantities—HCHO adsorption energies (-0.62, -1.99, -2.65 eV), vacancy formation energy (-0.64 eV), and C-H cleavage barriers (0.62 and 0.87 eV)—are obtained from spin-polarized PBE+U calculations with a standard U_eff = 5.0 eV, DFT-D3 dispersion, CI-NEB transition-state searches, and AIMD, not by fitting any parameter to the target adsorption or barrier values. The claimed 0.84 eV barrier lowering is arithmetic based on a comparison with the independently reported pristine-CeO2 barrier of Tang et al. (ref 8), which is an external benchmark rather than a fitted input. The positive substitutional P formation energy (+3.32 eV) and the statement that the P site is metastable relative to separated CeO2 and CePO4 phases are explicitly acknowledged; this is a physical-relevance limitation about kinetic trapping, but it does not mean the mechanism is derived from its conclusion. The self-citations (refs 36, 52, and 30) concern the tritium-mass trick, a vibrational prefactor A = 10^13 Hz, and the stability of the (111) surface; none carries the central catalytic claim. The desorption-time estimate uses a literature prefactor, which is an input but is not fitted to the computed desorption energies. No equation in the paper reduces a predicted quantity to a fitted parameter, a definitionally equivalent quantity, or a self-citation chain. The main caveat—whether real P-doped ceria hosts substitutional P5+ rather than phosphate phases—is a model-relevance question, not circularity.

Assumptions & free parameters 3 free parameters · 5 assumptions · 0 invented entities

The central predictions rest on DFT+U with U_eff=5.0 eV, the assumption that the metastable substitutional P site is catalytically relevant, and the O-rich limit for vacancy energetics. No experimental data or higher-level calculations are used to validate these choices. The desorption time uses an assumed attempt frequency and is not reproduced from the stated desorption energies.

free parameters (3)
  • U_eff (Hubbard U on Ce 4f) = 5.0 eV
    Chosen from prior literature (ref 29) for ceria; the band gap, adsorption energies, and C-H barriers depend on this value. No sensitivity analysis is provided, so the quantitative claims rest on this choice.
  • A (attempt frequency for desorption) = 10^13 Hz
    Assumed prefactor in Eq. (5), taken from refs [51,52]. It is not fitted to target data, but the reported τ ≈ 0.59 s is not reproduced using this A and the stated desorption energies.
  • O chemical potential μO = μO = 1/2 E_O2 (O-rich limit)
    Standard catalysis limit used in Eq. (4) for vacancy formation energies. The claim that P-doping makes vacancy formation spontaneous (-0.64 eV) depends on this reference; the paper notes PBE overestimates O2 binding.
assumptions (5)
  • domain assumption PBE+U (U_eff=5.0 eV) with DFT-D3 accurately describes ceria redox chemistry and HCHO oxidation barriers.
    All qualitative and quantitative conclusions (adsorption, barriers, vacancy energetics) rely on this functional/parameter choice; no experimental or higher-level validation is provided.
  • domain assumption The six-layer (3x3) slab with the bottom three layers fixed adequately represents the CeO2(111) surface.
    Standard slab model, but no convergence tests against slab thickness or vacuum are reported.
  • standard math CI-NEB with seven images and 10^-3 eV/Å force convergence identifies the true transition states.
    Vibrational analysis with one imaginary frequency is used to verify each TS; this is standard practice.
  • ad hoc to paper The metastable substitutional P5+ at a Ce site is the catalytically relevant doping configuration.
    The paper computes a positive formation energy (3.32 eV) and notes thermodynamic metastability relative to CePO4, but assumes kinetic stabilization under non-equilibrium synthesis. If P instead forms phosphate phases or interstitial sites, the reported mechanism and barriers do not apply.
  • domain assumption The O-rich limit is the appropriate thermodynamic condition for vacancy formation.
    Used in Eq. (4) to compare vacancy formation energies; the negative Ef(VO) for P-doped ceria drives the conclusion that the defective surface is the relevant state.

how reviews work

0 comments
Cite this review

Pith. "Pith review of Synergistic Effects of Phosphorus Doping and Oxygen Vacancies on Formaldehyde Oxidation over CeO$_2$(111): A First Principles Investigation." pith.science (2026). https://pith.science/paper/OAAOFM6V

@misc{pith2026260714972,
  author       = {Pith},
  title        = {Pith review of: Synergistic Effects of Phosphorus Doping and Oxygen Vacancies on Formaldehyde Oxidation over CeO$_2$(111): A First Principles Investigation},
  year         = {2026},
  howpublished = {\url{https://pith.science/paper/OAAOFM6V}},
  note         = {Machine review of arXiv:2607.14972}
}
abstract

Using a combination of static and dynamic density functional theory simulations, we systematically investigated how phosphorus doping and oxygen vacancies on the CeO$_2$(111) surface influence the oxidation mechanisms of formaldehyde (HCHO). Our results reveal that P cations (P$^{5+}$) substitutionally replace Ce$^{4+}$ in the lattice, forming Ce$-$O$-$P bonds that reduce the band gap (from 2.26 eV to 2.09 eV) and generate localized Ce$^{3+}$ states through charge redistribution. This synergistic effect of P doping combined with oxygen vacancy strengthens HCHO adsorption by decreasing the adsorption energy from -0.62 eV on pristine CeO$_2$(111) to -2.65 eV on the defective P-doped surface. Importantly, P doping lowers the C$-$H bond cleavage barrier by 0.84 eV relative to pristine CeO$_2$(111), accelerating formaldehyde oxidation on the defective surface. In addition, the rapid desorption of CO$_2$ and H$_2$O ($\tau \sim 0.59 s$ at 300 K) indicates weak product-surface interactions, which favor efficient catalyst regeneration during continuous operation. These findings highlight P-doped CeO$_2$(111) as a promising system for low-temperature HCHO oxidation and provide insights into the design of ceria-based catalytic materials.

Figures

Figures reproduced from arXiv: 2607.14972 by the authors.

Figure 1
Figure 1. FIG. 1: (a) Top view of the optimized ( [PITH_FULL_IMAGE:figures/full_fig_p007_1.png] view at source ↗
Figure 2
Figure 2. FIG. 2: The projected density of states (PDOS) of the undoped [PITH_FULL_IMAGE:figures/full_fig_p008_2.png] view at source ↗
Figure 3
Figure 3. FIG. 3: a)Top and b) side views of the most stable adsorption c [PITH_FULL_IMAGE:figures/full_fig_p009_3.png] view at source ↗
Figures from the paper (8 more)
Figure 4
Figure 4. Figure 4: FIG. 4: Energy profile obtained from ab initio molecular dyna [PITH_FULL_IMAGE:figures/full_fig_p011_4.png]
Figure 5
Figure 5. Figure 5: FIG. 5: Radial distribution functions (RDFs) of the P [PITH_FULL_IMAGE:figures/full_fig_p011_5.png]
Figure 6
Figure 6. Figure 6: FIG. 6: (a) Top view of the most stable defective P-doped CeO [PITH_FULL_IMAGE:figures/full_fig_p013_6.png]
Figure 7
Figure 7. Figure 7: FIG. 7: Partial density of states (PDOS) of the dopant (P) and [PITH_FULL_IMAGE:figures/full_fig_p014_7.png]
Figure 8
Figure 8. Figure 8: FIG. 8: Energy profiles obtained from ab initio molecular dyn [PITH_FULL_IMAGE:figures/full_fig_p015_8.png]
Figure 9
Figure 9. Figure 9: FIG. 9: Mechanism of formaldehyde oxidation on the defectiv [PITH_FULL_IMAGE:figures/full_fig_p016_9.png]
Figure 10
Figure 10. Figure 10: FIG. 10: Activation barrier with the transition states for t [PITH_FULL_IMAGE:figures/full_fig_p018_10.png]
Figure 11
Figure 11. Figure 11: FIG. 11: Potential energy evolution during the ab initio mol [PITH_FULL_IMAGE:figures/full_fig_p019_11.png]

Discussion (0). Continue with ORCID to comment.

Reference graph

Works this paper leans on

51 extracted references

  1. [1]

    Porous ga–in bimetallic oxide nanofibers with controllable structures f or ultrasensitive and selective detection of formaldehyde

    Hui Chen, Jiabo Hu, Guo-Dong Li, Qian Gao, Cundi Wei, and X iaoxin Zou. Porous ga–in bimetallic oxide nanofibers with controllable structures f or ultrasensitive and selective detection of formaldehyde. ACS Appl. Mater. Interfaces. , 9:4692, 2017

    2017

  2. [2]

    Preparation of a novel formaldehyde-free impre gnated decorative paper containing mno2 nanoparticles for highly efficient formaldehyde remova l

    Ru Liu, Min Liang, Jianfeng Xu, Yuhui Sun, Ling Long, Limi ng Zhu, Bin Lv, Bohan Yang, and Yonghao Ni. Preparation of a novel formaldehyde-free impre gnated decorative paper containing mno2 nanoparticles for highly efficient formaldehyde remova l. ACS Appl. Mater. Interfaces. , 15(29):34941–34955, 2023

    2023

  3. [3]

    Engin eering manganese defects in mn3o4 for catalytic oxidation of carcinogenic formaldehyd e

    Taohong He, Yu Zhou, Danni Ding, and Shaopeng Rong. Engin eering manganese defects in mn3o4 for catalytic oxidation of carcinogenic formaldehyd e. ACS Appl. Mater. Interfaces. , 13(25):29664–29675, 2021

    2021

  4. [4]

    Weschler, and Yinping Zhang

    Ningrui Liu, Lin Fang, Wei Liu, Haidong Kan, Zhuohui Zhao , Furong Deng, Chen Huang, Bin Zhao, Xiangang Zeng, Yuexia Sun, Hua Qian, Jinhan Mo, Chan juan Sun, Jianguo Guo, Xiaohong Zheng, Zhongming Bu, Louise B. Weschler, and Yinping Zhang. Health effects of exposure to indoor formaldehyde in civil buildings: A syste matic review and meta-analysis on the li...

    2023

  5. [5]

    Health risk assessment of indoor formaldehyde exposure across chinese residences: Effects o f building material grades

    Xiaojun Zhou, Wenlong Li, Xinke Wang, and Yingying Wang. Health risk assessment of indoor formaldehyde exposure across chinese residences: Effects o f building material grades. Journal of Hazardous Materials , 490:137831, 2025

    2025

  6. [6]

    Formaldehyde oxidation at room temperature over lay ered MnO2

    Qiuping Qi, Wenrui Zhang, Yanshi Zhang, Guangming Bai, Sh iwei Wang, and Peng Liang. Formaldehyde oxidation at room temperature over lay ered MnO2. Catal. Commun. , 153:106293, 2021. 21

    2021

  7. [7]

    The effect of oxygen vacancies and water on hcho cata lytic oxidation over co3o4 catalyst: A combination of density functional theory and mi crokinetic study

    Jianlin Deng, Weiyu Song, Lulu Chen, Lu Wang, Meizan Jing , Yu Ren, Zhen Zhao, and Jian Liu. The effect of oxygen vacancies and water on hcho cata lytic oxidation over co3o4 catalyst: A combination of density functional theory and mi crokinetic study. Chem. Eng. J. , 355:540–550, 2019

    2019

  8. [8]

    A density functional theory study of formaldehyde adsorption and oxi dation on CeO2(111) surface

    Bo-Tao Teng, Shi-Yu Jiang, Zong-Xian Yang, Meng-Fei Luo, and You-Zhao Lan. A density functional theory study of formaldehyde adsorption and oxi dation on CeO2(111) surface. Surf. Sci., 604:68–78, 2010

    2010

Show all 51 references
  1. [9]

    Catalysis of carbon monoxide oxidation by cerium dioxide: Ii

    Michéle Breysse, Michelle Guenin, Bernard Claudel, and Je an Veron. Catalysis of carbon monoxide oxidation by cerium dioxide: Ii. microcalorimetr ic investigation of adsorption and catalysis. Journal of Catalysis , 28(1):54–62, 1973

    1973

  2. [10]

    Pt/MnOx–CeO2 cat- alysts for the complete oxidation of formaldehyde at ambien t temperature

    Xingfu Tang, Junli Chen, Xiumin Huang, Yide Xu, and Wenj ie Shen. Pt/MnOx–CeO2 cat- alysts for the complete oxidation of formaldehyde at ambien t temperature. Appl. Catal. B: Environ., 81:115–121, 2008

    2008

  3. [11]

    Investigation of catalytic mechanism of formald ehyde oxidation over three- dimensionally ordered macroporous Au/CeO2 catalyst

    Baocang Liu, Changyan Li, Yifei Zhang, Yang Liu, Wenting Hu, Qin Wang, Li Han, and Jun Zhang. Investigation of catalytic mechanism of formald ehyde oxidation over three- dimensionally ordered macroporous Au/CeO2 catalyst. Appl. Catal. B: Environ. , 111-112:467– 475, 2012

    2012

  4. [12]

    Highly efficient Ru/CeO2 catalysts for formaldehyde oxidati on at low temperature and the mechanistic study

    Xiaoxiao Qin, Xueyan Chen, Min Chen, Jianghao Zhang, Ho ng He, and Changbin Zhang. Highly efficient Ru/CeO2 catalysts for formaldehyde oxidati on at low temperature and the mechanistic study. Catal. Sci. Technol. , 11:1914–1921, 2021

    1914

  5. [13]

    Formaldehyde oxidation on Co-dop ed reduced CeO2(111): First- principles calculations

    Yajing Zhang, Yuqin Xiao, Lu Li, Keke Song, Xiaoxu Wang, Chutian Wang, Xiaodong Jian, Chunlin Ji, and Ping Qian. Formaldehyde oxidation on Co-dop ed reduced CeO2(111): First- principles calculations. Surf. Sci. , 701:121693, 2020

    2020

  6. [14]

    Advancements in organic pollutant reme diation: The role of nitrogen- doped rGO-CeO2 in photocatalytic efficiency enhancement

    Deyang Ning, Junshan Zhang, Arun Murali, Yuanpei Lan, C haoyi Chen, Shaoyan Yang, Wei Zhang, and Junqi Li. Advancements in organic pollutant reme diation: The role of nitrogen- doped rGO-CeO2 in photocatalytic efficiency enhancement. Colloids Surf. A: Physicochem. Eng. Asp. , 68...

    2024

  7. [15]

    Effective atomic N doping on CeO2 nanoparticles by envir onmentally benign urea ther- molysis and its significant effects on the scavenging of react ive oxygen radicals

    Jihun Paick, Seunghee Hong, Ji-Young Bae, Jy-Young Jyou ng, Eun-Sook Lee, and Doohwan Lee. Effective atomic N doping on CeO2 nanoparticles by envir onmentally benign urea ther- molysis and its significant effects on the scavenging of react ive oxygen radicals. ACS Omega, 8:22646–...

    2023

  8. [16]

    Dung Van Dao, Thuy T. D. Nguyen, Thanh Duc Le, Jeong-Mo Yo on, In-Hwan Lee, and Yeon- Tae Yu. Pd supported N-doped CeO2 as an efficient hydrogen oxid ation reaction catalyst in PEMFC. New J. Chem. , 44:17203–17207, 2020

    2020

  9. [17]

    Enhanced electron transfer and hydrogen peroxi de activation capacity with N, P-codoped carbon encapsulated CeO2 in heterogeneous elect ro-fenton process

    Zhipeng Han, Zhuang Li, Yi Li, Denghui Shang, Liangbo Xi e, Yueqin Lv, Sihui Zhan, and Wenping Hu. Enhanced electron transfer and hydrogen peroxi de activation capacity with N, P-codoped carbon encapsulated CeO2 in heterogeneous elect ro-fenton process. Chemosphere, 287:132154, 2022

    2022

  10. [18]

    The promoting effects of amorphous CePO4 species on phosphorus- doped CeO2/TiO2 catalysts for selective catalytic reduction of NOx by NH3

    Yanchen You, Chuanning Shi, Huazhen Chang, Lei Guo, Liw en Xu, and Junhua Li. The promoting effects of amorphous CePO4 species on phosphorus- doped CeO2/TiO2 catalysts for selective catalytic reduction of NOx by NH3. Molecular Catalysis , 453:47–54, 2018

    2018

  11. [19]

    Scanlon, Alaric Taylor, James R

    Carlos Sotelo-Vazquez, Nuruzzaman Noor, Andreas Kafiz as, Raul Quesada-Cabrera, David O. Scanlon, Alaric Taylor, James R. Durrant, and Ivan P. Parkin . Multifunctional P-doped TiO2 films: A new approach to self-cleaning, transparent conduct ing oxide materials. Chemistry of Mate...

    2015

  12. [20]

    Kai Shen, Biao Gao, Hangqi Xia, Wei Deng, Jiaorong Yan, Xi aohan Guo, Yanglong Guo, Xingyi Wang, Wangcheng Zhan, and Qiguang Dai. Oxy-anionic d oping: A new strategy for improving selectivity of Ru/CeO2 with synergetic versatil ity and thermal stability for catalytic oxidation...

    2022

  13. [21]

    Bobadilla, Francisca Romero -Sarria, Oscar H

    Sara Navarro-Jaén, Luis F. Bobadilla, Francisca Romero -Sarria, Oscar H. Laguna, Nicolas Bion, and José A. Odriozola. Evaluation of the oxygen mobilit y in CePO4-supported catalysts: Mechanistic implications on the water–gas shift reaction. J. Phys. Chem. C , 124:16391–16401, 2020

    2020

  14. [22]

    The superior performance of sol-gel made Ce-O-P catalyst fo r selective catalytic reduction of NO with NH3

    Weiyuan Yao, Yue Liu, Xiaoqiang Wang, Xiaole Weng, Haiq iang Wang, and Zhongbiao Wu. The superior performance of sol-gel made Ce-O-P catalyst fo r selective catalytic reduction of NO with NH3. J. Phys. Chem. C , 120:221–229, 2016

    2016

  15. [23]

    Gupta, C.S

    S.K. Gupta, C.S. Datrik, B. Modak, J. Prakash, A.K. Debna th, P. Modak, and K. Sudarshan. Synergistic effect of doping and defect in achieving white li ght emission and oxygen reduction catalysis in Ce1-xSmxPO4. Mater. Today Chem. , 25:100947, 2022

    2022

  16. [24]

    Pt/CePO4 catalysts for the wgs reaction: influence of the water-supplier role of the 23 support on the catalytic performance

    Sara Navarro-Jaén, Miguel Ángel Centeno, Oscar Hernan do Laguna, and José Antonio Odri- ozola. Pt/CePO4 catalysts for the wgs reaction: influence of the water-supplier role of the 23 support on the catalytic performance. J. Mater. Chem. A , 6:17001–17010, 2018

    2018

  17. [25]

    Catalyt ic hydrolysis–oxidation of halogenated methanes over phase- and defect-engineered ce po4: Halogenated byproduct-free and stable elimination

    Qiguang Dai, Ronghua Xu, Hangqi Xia, Boyuan Qiao, Qiang N iu, Li Wang, Aiyong Wang, Yun Guo, Yanglong Guo, Wei Wang, and Wangcheng Zhan. Catalyt ic hydrolysis–oxidation of halogenated methanes over phase- and defect-engineered ce po4: Halogenated byproduct-free and stable elim...

    2024

  18. [26]

    Superior thermal and fire safety performances of epoxy-based composites with phosphorus-doped cerium oxid e nanosheets

    Kaili Gong, Keqing Zhou, and Bin Yu. Superior thermal and fire safety performances of epoxy-based composites with phosphorus-doped cerium oxid e nanosheets. Appl. Sur. Sci. , 504:144314, 2020

    2020

  19. [27]

    Kresse and J

    G. Kresse and J. Furthmüller. Efficient iterative scheme s for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B , 54:11169, 1996

    1996

  20. [28]

    Perdew, Kieron Burke, and Matthias Ernzerhof

    John P. Perdew, Kieron Burke, and Matthias Ernzerhof. Ge neralized gradient approximation made simple. Phys. Rev. Lett. , 77:3865, 1996

    1996

  21. [29]

    S. L. Dudarev, G. A. Botton, S. Y. Savrasov, C. J. Humphrey s, and A. P. Sutton. Electron- energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study. Phys. Rev. B, 57:1505–1509, 1998

    1998

  22. [30]

    Hachemi, H

    C. Hachemi, H. Dib, M. Debbichi, M. Badawi, C. Eads, M. Ibr ahim, S. Loridant, J. Knudsen, H. Kaper, and L. Cardenas. Persistence of Ce 3+ species on the surface of ceria during redox cycling: a modulated chemical excitation investigation. Phys. Chem. Chem. Phys. , 27:12069– 1...

    2025

  23. [31]

    A consistent and accurate ab initio parametrization of density functional dispersion c orrection (DFT-D) for the 94 elements H-Pu

    Stefan Grimme, Jens Antony, Stephan Ehrlich, and Helge Krieg. A consistent and accurate ab initio parametrization of density functional dispersion c orrection (DFT-D) for the 94 elements H-Pu. J. Chem. Phys. , 132(15):154104, 2010

    2010

  24. [32]

    A grid-based bader a nalysis algorithm without lattice bias

    W Tang, E Sanville, and G Henkelman. A grid-based bader a nalysis algorithm without lattice bias. J. Phys.: Condens. Matter , 21:084204, 2009

    2009

  25. [34]

    A unified formulation of the constant temp erature molecular dynamics methods

    Shuichi Nosé. A unified formulation of the constant temp erature molecular dynamics methods. The Journal of Chemical Physics , 81(1):511–519, 07 1984

    1984

  26. [35]

    William G. Hoover. Canonical dynamics: Equilibrium ph ase-space distributions. Phys. Rev. A, 31:1695–1697, Mar 1985. 24

    1985

  27. [36]

    Ab i nitio molecular dynamics investi- gation of the co-adsorption of iodine species with CO and H2O in silver-exchanged chabazite

    Tarek Ayadi, Sébastien Lebègue, and Michael Badawi. Ab i nitio molecular dynamics investi- gation of the co-adsorption of iodine species with CO and H2O in silver-exchanged chabazite. Phys. Chem. Chem. Phys. , 24:24992–24998, 2022

    2022

  28. [37]

    Haile, and Christopher Wolverton

    Bianca Baldassarri, Jiangang He, Xin Qian, Emanuela Mast ronardo, Sean Griesemer, Sossina M. Haile, and Christopher Wolverton. Accuracy of df t computed oxygen-vacancy formation energies and high-throughput search of solar the rmochemical water-splitting com- pounds. Phys. Rev...

    2023

  29. [38]

    Uberuaga, and Hannes Jónsson

    Graeme Henkelman, Blas P. Uberuaga, and Hannes Jónsson. A climbing image nudged elas- tic band method for finding saddle points and minimum energy p aths. J. Chem. Phys. , 113(22):9901–9904, 2000

    2000

  30. [39]

    Phosphorus-doped graphene oxide layer as a highly efficient flame retardant

    Surajit Some, Iman Shackery, Sun Jun Kim, and Seong Chan Jun. Phosphorus-doped graphene oxide layer as a highly efficient flame retardant. Chemistry – A European Journal , 21:15480– 15485, 2015

    2015

  31. [40]

    Sorrell, Pramod Koshy , Biao Wang, and Judy N

    Zhao Liu, Hongyang Ma, Charles C. Sorrell, Pramod Koshy , Biao Wang, and Judy N. Hart. Enhancement of light absorption and oxygen vacancy formati on in CeO2 by transition metal doping: A DFT study. Appl. Catal. A: Gen. , 670:119544, 2024

    2024

  32. [41]

    Unraveling the formation of oxygen vacancies on the sur face of transition metal-doped ceria utilizing artificial intelligence

    Ning Xu, Liangliang Xu, Yue Wang, Wen Liu, Wenwu Xu, Xiao juan Hu, and Zhong-Kang Han. Unraveling the formation of oxygen vacancies on the sur face of transition metal-doped ceria utilizing artificial intelligence. Nanoscale, 16:9853–9860, 2024

    2024

  33. [42]

    Fundamentals and catalytic applications of ceo2-based materials

    Tiziano Montini, Michele Melchionna, Matteo Monai, an d Paolo Fornasiero. Fundamentals and catalytic applications of ceo2-based materials. Chemical Reviews, 116:5987–6041, 2016

    2016

  34. [43]

    Density functional theory study of P-Doped Co3O4(111) facets for HC HO adsorption: Implications for metal oxide semiconductor gas sensors

    Songlin Li, Min Zhang, Youqiang Dong, Jie Gao, Pengfei C heng, and Hai Wang. Density functional theory study of P-Doped Co3O4(111) facets for HC HO adsorption: Implications for metal oxide semiconductor gas sensors. ACS Appl. Nano Mater. , 6(19):17501–17511, 2023

    2023

  35. [44]

    T he influence of doping amount on the catalytic oxidation of formaldehyde by Mn-CeO2 mixed oxide catalyst: A combination of DFT and microkinetic study

    Weiyu Song, Lulu Chen, Lei Wan, Meizan Jing, and Zhi Li. T he influence of doping amount on the catalytic oxidation of formaldehyde by Mn-CeO2 mixed oxide catalyst: A combination of DFT and microkinetic study. J. Hazard. Mater. , 425:127985, 2022

    2022

  36. [45]

    JIANG, Bo-Tao TENG, Ji-Qing

    Shi-Yu. JIANG, Bo-Tao TENG, Ji-Qing. LU, Xue-Song LIU, P ei-Fang YANG, Fei-Yong YANG, and LUO Meng-Fei. A density functional theory study of formaldehyde adsorption on CeO2(111) surface. Acta Physico-Chimica Sinica , 24:2025, 2008. 25

    2025

  37. [46]

    Density functional theory study of the formaldehyde catalytic oxidation mechanism on a Au-doped CeO2(111) surface

    Meizan Jing, Weiyu Song, Lulu Chen, Sicong Ma, Jianlin D eng, Huiling Zheng, Yongfeng Li, Jian Liu, and Zhen Zhao. Density functional theory study of the formaldehyde catalytic oxidation mechanism on a Au-doped CeO2(111) surface. J. Phys. Chem. C , 122:438–448, 2018

    2018

  38. [47]

    Sn-doped CeO2 nanorods as high-performance electrocataly sts for CO2 reduction to formate

    Shunlian Ning, Zhiwei Guo, Jigang Wang, Shaobin Huang, Shaowei Chen, and Xiongwu Kang. Sn-doped CeO2 nanorods as high-performance electrocataly sts for CO2 reduction to formate. ChemElectroChem, 8:2680–2685, 2021

    2021

  39. [48]

    Theo- retical study of structure sensitivity on Au doped CeO2 surf aces for formaldehyde oxidation: The effect of crystal planes and Au doping

    Meizan Jing, Weiyu Song, Yongfeng Li, Zhen Zhao, Jian Li u, and Graeme Henkelman. Theo- retical study of structure sensitivity on Au doped CeO2 surf aces for formaldehyde oxidation: The effect of crystal planes and Au doping. Chem. Eng. J. , 433:133599, 2022

    2022

  40. [49]

    Superoxide and peroxide species on CeO2(111) , and their oxidation roles

    Yun Zhao, Bo-Tao Teng, Xiao-Dong Wen, Yue Zhao, Qiao-Pin g Chen, Lei-Hong Zhao, and Meng-Fei Luo. Superoxide and peroxide species on CeO2(111) , and their oxidation roles. J. Phys. Chem. C , 116:15986–15991, 2012

    2012

  41. [50]

    Hairong Wu, Sicong Ma, Weiyu Song, and Emiel J. M. Hensen . Density functional theory study of the mechanism of formaldehyde oxidation on Mn-Dope d ceria. J. Phys. Chem. C , 120:13071–13077, 2016

    2016

  42. [51]

    Mechanism of formalde- hyde oxidation on the surface of N-doped Pd/MgAl catalysts: A combination of density func- tional theory and microkinetic study

    Wei Zhang, Mayi Zhou, Zehong Li, Zhaohui Chen, and Shuai Chen. Mechanism of formalde- hyde oxidation on the surface of N-doped Pd/MgAl catalysts: A combination of density func- tional theory and microkinetic study. Fuel, 402:136006, 2025

    2025

  43. [52]

    Debbichi, A

    M. Debbichi, A. Mallah, M. Houcine Dhaou, and S. Lebègue . First-principles study of mono- layer penta-CoS2 as a promising anode material for li/na-io n batteries. Phys. Rev. Appl. , 16:024016, 2021. 26

    2021

Pith tools

Reviewed August 2, 2026 · model on record in the stance chip above.