A facet-resolved adsorption energy distribution method with ML force fields identifies active and methanol-selective alloy nanocatalyst surfaces for CO2 hydrogenation.
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
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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.