Subsurface vacancies are thermodynamically preferred over surface vacancies on specific FCC and HCP metal surfaces due to a geometry-electronic decoupling mechanism identified via DFT and ML force fields.
Hybrid Functionals Based on a Screened Coulomb Potential
2 Pith papers cite this work, alongside 2,192 external citations. Polarity classification is still indexing.
2
Pith papers citing it
2,192
external citations · OpenAlex
fields
cond-mat.mtrl-sci 2years
2026 2verdicts
UNVERDICTED 2representative citing papers
A facet-resolved adsorption energy distribution method with ML force fields identifies active and methanol-selective alloy nanocatalyst surfaces for CO2 hydrogenation.
citing papers explorer
-
Anomalous Subsurface Vacancy Stabilization Dictated by Geometry-Electronic Decoupling on Metal Surfaces
Subsurface vacancies are thermodynamically preferred over surface vacancies on specific FCC and HCP metal surfaces due to a geometry-electronic decoupling mechanism identified via DFT and ML force fields.
-
Selectivity- and Activity-Aware Catalyst Descriptors for CO$_2$ Hydrogenation on Alloy Nanocatalysts using Machine-Learned Force Fields
A facet-resolved adsorption energy distribution method with ML force fields identifies active and methanol-selective alloy nanocatalyst surfaces for CO2 hydrogenation.