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.
Title resolution pending
3 Pith papers cite this work, alongside 2,192 external citations. Polarity classification is still indexing.
3
Pith papers citing it
2,192
external citations · Crossref
representative citing papers
A facet-resolved adsorption energy distribution method with ML force fields identifies active and methanol-selective alloy nanocatalyst surfaces for CO2 hydrogenation.
A new descriptor, the adsorption energy distribution, clusters 158 alloys by similarity to known CO2-to-methanol catalysts and proposes ZnRh and ZnPt3 as promising untested candidates.
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.