Metal-Coordination Effects on the Stability and ORR/OER Activity of Layered Organometallic Single-Atom Catalysts: A Theoretical Study

Pedro H. Souza; Victor Hoyos-Sinchi; Walter Orellana

REVIEW 3 major objections 6 minor 293 references

Metal-Coordination Effects on the Stability and ORR/OER Activity of Layered Organometallic Single-Atom Catalysts: A Theoretical Study

T0 review · 3 major / 6 minor · reviewed 2026-08-07 · deepseek-v4-flash

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Pith's one-line read Oxygen-coordinated layered organometallic frameworks are predicted to combine full-pH electrochemical stability with competitive ORR and OER activity, while nitrogen-coordinated counterparts degrade.

desk verdict Useful screening study with a new stability descriptor, but the stability ranking rests on an unvalidated bulk-metal work-function mapping and Eq. 7 has a sign error; conditional. read the letter →

arxiv 2608.06309 v1 pith:XVUWI2GI submitted 2026-08-06 cond-mat.mtrl-sci

Pedro H. Souza , Victor Hoyos-Sinchi , Walter Orellana This is my paper · ORCID

classification cond-mat.mtrl-sci

keywords oxygenreductionreactionevolutionsingle-atomcatalysts2Dmetal-organicframeworksPourbaixdiagramelectrochemicalstabilitydensityfunctionaltheoryoverpotential

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

Using density functional theory, this paper asks which coordination environment lets a single-atom catalyst survive the conditions it must work in. It compares nitrogen-coordinated metal sites (graphene-embedded MN4 and phthalocyanine sheets) with oxygen-coordinated frameworks (M4(OHPTP)2 and M3(HHTP)2). The central claim is that oxygen coordination protects metal centers from dissolution across nearly the whole pH range, while nitrogen coordination gives good intrinsic activity but a strong pH-dependent stability problem. If the claim holds, oxygen-coordinated frameworks such as Co4(OHPTP)2 and Zn4(OHPTP)2 become the more practical candidates for bifunctional oxygen reduction and evolution, with the paper's stability descriptor D providing a fast pre-screening metric.

What carries the argument

The load-bearing machinery is a surface Pourbaix analysis built on two standard electrode potentials: E0(M+), the first oxidation potential of the coordinated metal site estimated from the calculated work function through a linear bulk-metal corrosion relation, and E0(OH*), the potential of the OH-covered surface obtained from the OH adsorption free energy. Their difference D = E0(OH*) - E0(M+) controls the pH at which the two potential lines cross, given by alpha = D/0.059 V + 8, so D below 0.5 V means stability across the full pH range, D above 1.3 V means instability, and intermediate values mean pH-dependent partial stability. For activity, the computational hydrogen electrode method generates adsorption free energies of OOH*, O*, and OH* and yields ORR/OER overpotentials against the 1.23 V equilibrium. The combination of the two lets the paper rank all 24 systems on one activity–stability plot.

What would settle it

Immersion experiments on Co4(OHPTP)2 and G-CoN4 across pH 0–14 at potentials near the ORR/OER window, with solution analysis for metal dissolution, would test the ranking: the descriptor predicts Co4(OHPTP)2 (D = -0.06 V) stable at all pH while G-CoN4 (D = 1.94 V) dissolves throughout.

Watch

Extended reading notes

Core claim

The paper's central discovery is that switching the metal coordination shell from four nitrogen to four oxygen atoms changes the stability/activity trade-off that has limited single-atom catalysts. Surface Pourbaix analysis, with metal first-oxidation potentials estimated from work functions, shows that most M4(OHPTP)2 and M3(HHTP)2 systems fall in the stable or partially stable regime, whereas most G-MN4 and s-MPc systems are partially stable or unstable across the pH axis. The same DFT energetics give ORR and OER overpotentials, and Co4(OHPTP)2 (0.48 V ORR, 0.61 V OER) and Zn4(OHPTP)2 (0.58 V ORR, 0.55 V OER) emerge as bifunctional performers near the Pt(111) and IrO2(110) benchmarks. The paper therefore proposes oxygen-coordinated layered frameworks, particularly those two compounds, as the optimal compromise between activity and durability, and introduces D = E0(OH*) - E0(M+) as a quantitative stability descriptor with clear regions for stable, partially stable, and unstable behavior.

Load-bearing premise

The stability ranking rests on estimating each metal site's first oxidation potential from the surface work function through a linear relation calibrated on bulk-metal corrosion, together with the assumptions of a one-electron oxidation and a fixed dissolved-metal activity; if that mapping is wrong for coordinately saturated sites in 2D MOFs, the stable/unstable separation between O4 and N4 systems is a model artifact rather than a material property.

Editorial extensions

If this is right

Co4(OHPTP)2 and Zn4(OHPTP)2 are the two systems that satisfy both criteria at once: full-range electrochemical stability and ORR/OER overpotentials at or near the Pt(111) and IrO2(110) benchmarks.
Nitrogen-coordinated systems that look most active on overpotential alone, such as G-CoN4 and s-FePc, are predicted to be unstable or only partially stable, so activity rankings that ignore stability will overestimate their practical value.
Fe3(HHTP)2 is an excellent ORR/OER catalyst with overpotentials of 0.51 V and 0.25 V, but it falls in the partially stable regime and is predicted to become unstable under strongly acidic conditions.
The descriptor D can be used to pre-screen other metal–ligand combinations without computing full Pourbaix diagrams, as long as the two standard potentials are available.

Reading between the lines

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

If the work-function-to-oxidation-potential mapping transfers beyond the systems studied here, the same D descriptor should rank other coordination motifs (S4, Se4, mixed N/O) and could be paired with high-throughput work-function calculations for rapid catalyst screening.
The Pourbaix analysis tracks metal dissolution through competition with OH* adsorption; a natural extension is to include ligand protonation or hydrolysis as additional degradation channels, which could shift the predicted stable pH windows.
The predicted bifunctional stability of Zn4(OHPTP)2 points to a cheap, non-critical-metal candidate worth direct experimental synthesis, even though its d-band center sits far from the Fermi level.

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Editorial analysis

A structured set of objections, weighed in public.

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

Desk Editor's Note

read the letter

Quick take: worth reading for the comparative dataset and the D descriptor, but I would not trust the stability ranking as quantitative until the E0(M+) mapping is benchmarked for 2D MOFs. The central message—N4 active but unstable, O4 stable and reasonably active—may be right, but the evidence is less clean than the text suggests.

What is new: the M4(OHPTP)2 family (new to me), and the descriptor D = E0(OH*) – E0(M+). Applying the same Pourbaix/CHE protocol across G-MN4, s-MPc, M3(HHTP)2, and M4(OHPTP)2 is a useful systematic comparison. The CHE overpotential calculations look standard and internally consistent; the agreement with experimental degradation trends for G-FeN4 and activity benchmarks for Fe/Co phthalocyanines is a genuine plus. The paper is honest about the activity/stability trade-off and gives concrete candidate targets (Co4(OHPTP)2, Zn4(OHPTP)2).

The soft spots. The stability analysis is the load-bearing part, and it rests on a linear work-function-to-redox-potential relation from bulk-metal corrosion electrochemistry (ref 56), with z=1 and a(Mz+)=1e-8. For a coordinately saturated metal site in a 2D MOF, a delocalized slab work function does not directly carry the free energy of breaking metal–ligand bonds and solvating the cation; the natural oxidation state here would likely be M2+/M3+, not M1+. No benchmark is given against measured dissolution potentials or explicit ab initio dissolution free energies. The decisive D values in Table II are small (Co4(OHPTP)2 at –0.06 V, Zn4 at 0.24 V), so correlation errors of a few tenths of a volt can shift systems across the 0.5 V stability boundary. That is not a fatal flaw by itself, but the model is not yet validated for this class.

Second, Eq. 7 as printed has the wrong sign. From Eq. 5 with z=1 and a=1e-8, α = D/0.059 – 8, not +8. The stated pH 0–14 to D = 0.5–1.3 V mapping corresponds to the minus sign, so the implementation may be correct, but the equation must be fixed. Also, Sec. III.C contains a confusing sentence about the potential dependence of the CHE steps; it is probably standard Nørskov logic, but the wording needs cleanup. Finally, no code or input files are provided, which matters here because the descriptor depends on a nonstandard mapping that others will want to reproduce.

Bottom line: this is a useful screening paper that deserves referee time, but I would not accept it without benchmarking the work-function/redox mapping against explicit dissolution energetics for at least one or two systems, and fixing the sign error. The right outcome is major revision, not rejection.

Referee Report

3 major / 6 minor

Summary. The manuscript reports DFT+U (vdW-DF2) calculations for four families of single-layer organometallic catalysts: graphene-embedded MN4 motifs (G-MN4), phthalocyanine-like frameworks (s-MPc), and two oxygen-coordinated MOFs, M4(OHPTP)2 and M3(HHTP)2, with M = Mn, Fe, Co, Ni, Cu, and Zn. Electrochemical stability is assessed through a surface Pourbaix model in which the metal first oxidation potential E0(M+) is obtained from the calculated work function via a bulk-metal linear relation (ref. 56), and a stability descriptor D = E0(OH*) − E0(M+) is introduced. ORR/OER overpotentials are computed with the computational hydrogen electrode, including zero-point, entropy, and solvation corrections. The authors conclude that nitrogen-coordinated systems exhibit competitive activity but pH-dependent instability, whereas oxygen-coordinated systems, especially Co4(OHPTP)2 and Zn4(OHPTP)2, combine high stability with bifunctional ORR/OER activity; D is proposed as a transferable screening descriptor.

Significance. The paper is a systematic DFT screen of 24 systems (6 metals × 4 coordination environments) for ORR/OER activity and electrochemical stability, which is a useful and timely comparison. The activity part follows a standard CHE protocol, reports d-band centers and overpotentials, and aligns with several experimental trends (for example, s-FePc/s-CoPc ORR activity and Co3(HHTP)2/Ni3(HHTP)2 OER activity). If the stability descriptor were validated, the proposed D metric and the identification of Co4(OHPTP)2 and Zn4(OHPTP)2 as bifunctional, pH-robust catalysts would be a practically valuable contribution for pre-screening 2D MOF electrocatalysts. The main added value is the stability–activity comparison across N4 versus O4 coordination, not the individual overpotential calculations. However, the stability half of the paper currently rests on an imported bulk-metal correlation, and the decisive D values lie close to the classification thresholds, so the central screening claim is not yet secured.

major comments (3)

[Section III.B, Eqs. (5)–(7), Table II] The central stability ranking is built on E0(M+) values that are not calculated as dissolution equilibria but are read from a linear work-function/standard-redox-potential correlation developed for bulk metals (ref. 56), together with the ad hoc choices z = 1 and a(Mz+) = 1×10^-8 mol dm^-3. The work function of a 2D MOF is a delocalized slab property; it does not contain the free-energy cost of breaking the metal–ligand bonds, relaxing the coordination pocket, and solvating the released cation, which for these metals would more naturally be M2+ or M3+. The decisive D values in Table II are small (Co4(OHPTP)2 = −0.06 V; Mn3(HHTP)2 = 0.10 V; Zn4(OHPTP)2 = 0.24 V; Ni4(OHPTP)2 = 0.43 V), so correlation errors of a few tenths of a volt can move systems across the 0.5 V stability boundary. I request explicit dissolution free-energy benchmarks for at least a subset of the MO4 and MN4 systems within the same DFT setup, together with a sensitivity analysis over z, ionic activity, and Hubbard U values, before the descriptor is used for screening.
[Section III.B, Eq. (7) and following paragraph] As printed, α = D/0.059 V + 8 is internally inconsistent with Eq. (5). Substituting z = 1 and a(M1+) = 1×10^-8 mol dm^-3 into Eq. (5) gives E(M+) = E0(M+) + 0.059×8 V, so equating Eq. (5) with Eq. (6) yields α = D/0.059 V − 8. The accompanying statement that the pH range 0–14 corresponds to 0.5 ≤ D ≤ 1.3 V is correct only with the minus sign. Because Eq. (7) determines the Pourbaix boundaries and the stable/partial/unstable classification, the sign error must be corrected and the diagrams in Figures S9–S12 re-verified.
[Section III.B, Table II and Figures 3–4] The manuscript does not report the actual calibration line relating Φ to E0(M+) (slope, intercept, and reference scale as used here), so the E0(M+) values in Table II cannot be reproduced from the Φ values in Table I. Since this calibration is the sole source of E0(M+) and the D thresholds are derived from an assumed ionic activity, the main text should state the calibration parameters, show at least one representative Pourbaix diagram, and quantify how D and the stability classification change when a(Mz+) is varied by orders of magnitude.

minor comments (6)

[Figure 1 and Table I] The molecular formula is written M4(OHTPT)2 in the Figure 1 caption and Table I, but M4(OHPTP)2 in the abstract, main text, and Table II; please unify the nomenclature.
[Section III.B and Figure 2] The heading 'Eletrochemical Stability' and the Figure 2 caption 'Squematic representation' contain typos and should be corrected.
[References 33 and 72] Reference 33 contains 'density function theory' and should read 'density functional theory'; reference 72 has an incomplete author list ('... and J.-N. Zhang H.-R. Wu') and needs the missing comma or 'et al.'.
[Section II (Computational Details)] The manuscript does not state whether the 400 eV plane-wave cutoff and 2×2×1 k-point mesh were tested for convergence; one sentence on this would strengthen the numerical claims.
[Section III.C] The phrase 'for the reaction intermediates ... each bound to the metal cation of systems studies' should read 'systems studied'.
[Section III.B, Eq. (6)] Equation (6) introduces E0(OH*) without an explicit 'vs SHE' label and without stating that this is the standard potential of the proton-coupled reduction OH* + H+ + e− → M + H2O; please clarify the sign convention.

Circularity Check

1 steps flagged · score 4.0 of 10

The MN4-unstable versus MO4-stable conclusion is substantially carried by the authors' own prior work-function-to-E0 ansatz; activity calculations are independent, so circularity is partial.

self citation load bearing [Section III.B (Electrochemical Stability), paragraph after Eq. (5)]
"The first oxidation potential of the coordinated metal centers, E◦(M1+), was derived from the calculated electronic work functions of the organometallic surfaces, under the assumption that electron removal occurs primarily from unpaired electrons localized at the coordinated metal sites.35,38,55"

The paper's central stability separation (MN4 pH-unstable vs MO4 robust) is carried by the descriptor D = E0(OH*) − E0(M+), and every E0(M+) value in Table II is obtained not from a dissolution equilibrium calculation for the 2D MOF but from a bulk-metal work-function/redox correlation together with the choices z = 1 and a = 1e-8 mol dm^-3. The only justification for transferring that bulk correlation to these coordinately saturated MOF metal sites is the cited assumption that electron removal is localized at the metal site; refs 35, 38, and 55 are prior works by the present authors. Those works do not provide external validation; they apply the same work-function-to-E0 ansatz.

full rationale

The ORR/OER activity portion of the paper is self-contained: adsorption free energies are computed with DFT (vdW-DF2 + U) and the CHE method, with overpotentials benchmarked against Pt(111), IrO2(110), and available experimental reports. The stability portion is less independent. The descriptor D is defined from E0(OH*) and E0(M+), and the crucial E0(M+) values are imported from a bulk-metal work-function/standard-redox-potential correlation (ref 56) under an assumption that is justified only by refs 35, 38, and 55, all by the present authors. Because the headline claim that 'MN4 systems suffer strong pH-dependent instability while MO4 frameworks exhibit enhanced robustness' is exactly the output of this D-based classification, that stability claim is partially carried by a self-citation chain rather than by independent thermodynamic dissolution calculations or direct experimental pH-stability data for these specific frameworks. This warrants a score of 4 rather than 0: the central claim still has substantial independent content (new DFT adsorption energetics and activity benchmarks), but the stability ranking is not fully independent of the authors' own prior modeling framework. I also flag that Eq. (7) contains a sign inconsistency: with z = 1 and a = 1e-8, the intersection pH should be α = D/0.059 − 8, and the stated pH window 0–14 corresponds to roughly 0.47–1.30 V rather than 0.5–1.3 V. That is a correctness risk, not a circularity, so it does not by itself raise the circularity score.

Assumptions & free parameters 3 free parameters · 7 assumptions · 0 invented entities

The central stability claim rests on the work-function-to-redox-potential mapping, on the CHE model, and on fixed Hubbard U values; the activity claim relies on standard CHE. No new physical entities are introduced; the D descriptor is a derived quantity, not an entity.

free parameters (3)

Hubbard U values per metal = Mn 3.1, Fe 3.3, Co 3.3, Ni 3.4, Cu 3.5, Zn 3.5 eV
Taken from a prior study (Hamada and Ohno, ref 47) and applied to all four frameworks; affects adsorption energetics and electronic structure but is not fit to this paper's data.
Ionic activity a(Mz+) = 1e-8 mol dm^-3
Fixed by assumption in Eq. 5; a different activity would shift the dissolution potential and could change stability classifications.
Stability descriptor thresholds = D < 0.5 stable, 0.5 <= D <= 1.3 partial, D > 1.3 unstable
Derived from the pH 0-14 range and the relation alpha = D/0.059 + 8, but the choice of these boundaries as stability categories is an ad hoc categorization.

assumptions (7)

domain assumption DFT with vdW-DF2 exchange-correlation functional accurately describes adsorption energies and electronic structure of these 2D MOFs.
Invoked in Sec. II; no benchmark against higher-level theory or experiment for these specific systems.
domain assumption Hubbard U values from Hamada and Ohno are appropriate for all metal centers in all four frameworks.
Invoked in Sec. II; U values are taken from a prior DFT study and not re-evaluated for each coordination environment.
domain assumption Computational hydrogen electrode model (Norskov et al.) provides reliable free energies of proton-coupled electron transfer steps.
Used throughout Sec. III.C; this is standard in the field but still a model for electrochemical thermodynamics.
domain assumption The standard oxidation potential of the metal center E0(M1+) can be obtained from the surface work function via a linear relation reported by Li et al.
Central to Eq. 5 and the stability descriptor; the relation is from bulk-metal corrosion electrochemistry and is applied here to 2D MOFs without validation.
domain assumption Stability under operating conditions is governed by competition between metal dissolution and H*/OH*/O* adsorption, as captured by surface Pourbaix diagrams, with OH* as the primary competing adsorbate.
Sec. III.B assumes these adsorbates determine stability; other degradation pathways (ligand oxidation, reactive oxygen species attack) are not included in the model.
domain assumption Electron removal during oxidation occurs primarily from unpaired electrons localized at the metal site.
Stated in Sec. III.B; used to justify deriving E0(M1+) from the work function, but the paper itself reports delocalized spin density on ligands for some MO4 systems.
domain assumption The first oxidation potential (z=1) is the relevant dissolution process, with ionic activity fixed at 1e-8 mol dm^-3.
Assumed in Eq. 5; higher oxidation states or different activities are not considered.

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Pith. "Pith review of Metal-Coordination Effects on the Stability and ORR/OER Activity of Layered Organometallic Single-Atom Catalysts: A Theoretical Study." pith.science (2026). https://pith.science/paper/XVUWI2GI

@misc{pith2026260806309,
  author       = {Pith},
  title        = {Pith review of: Metal-Coordination Effects on the Stability and ORR/OER Activity of Layered Organometallic Single-Atom Catalysts: A Theoretical Study},
  year         = {2026},
  howpublished = {\url{https://pith.science/paper/XVUWI2GI}},
  note         = {Machine review of arXiv:2608.06309}
}

abstract

Organometallic layered materials have emerged as promising single-atom catalysts for oxygen reduction and evolution reactions, but their practical use has been limited by insufficient electrochemical stability. Here, we present a density functional theory study clarifying the relationship between catalytic activity and stability in organometallic single-atom catalysts with metal-N$_4$ (MN$_4$) and metal-O$_4$ (MO$_4$) coordination. We compare graphene-embedded MN$_4$ motif and phthalocyanine-like frameworks with MO$_4$-coordination frameworks, including M$_4$(OHPTP)$_2$ and M$_3$(HHTP)$_2$ (M = Mn, Fe, Co, Ni, Cu, Zn). Stability is assessed by surface Pourbaix analysis, while activity is evaluated using the computational hydrogen electrode method. MN$_4$ systems show competitive overpotentials but suffer strong pH-dependent instability. In contrast, MO$_4$ frameworks exhibit enhanced robustness across wide pH ranges while maintaining good catalytic performance. A proposed stability descriptor enables direct comparison across systems, identifying MO$_4$ coordination structures, particularly M$_4$(OHPTP)$_2$ (M = Zn, Co) as optimal for balancing activity and stability in practical electrocatalysis.

Figures

Figures reproduced from arXiv: 2608.06309 by the authors.

**Figure 2.** FIG. 2. Squematic representation of the electrode potential [PITH_FULL_IMAGE:figures/full_fig_p005_2.png] view at source ↗

**Figure 3.** FIG. 3. Electrochemical stability descriptor ( [PITH_FULL_IMAGE:figures/full_fig_p007_3.png] view at source ↗

Figures from the paper (1 more)

**Figure 4.** Figure 4: FIG. 4. Electrochemical stability descriptor ( [PITH_FULL_IMAGE:figures/full_fig_p007_4.png]

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