Computationally generated maps of surface structures and catalytic activities for alloy phase diagrams.

ABSTRACT: To facilitate the rational design of alloy catalysts, we introduce a method for rapidly calculating the structure and catalytic properties of a substitutional alloy surface that is in equilibrium with the underlying bulk phase. We implement our method by developing a way to generate surface cluster expansions that explicitly account for the lattice parameter of the bulk structure. This approach makes it possible to computationally map the structure of an alloy surface and statistically sample adsorbate binding energies at every point in the alloy phase diagram. When combined with a method for predicting catalytic activities from adsorbate binding energies, maps of catalytic activities at every point in the phase diagram can be created, enabling the identification of synthesis conditions li

SUBMITTER: Cao L 

PROVIDER: S-EPMC6825287 | biostudies-literature | 2019 Oct

REPOSITORIES: biostudies-literature