WhereWulff: A Semiautonomous Workflow for Systematic Catalyst Surface Reactivity under Reaction Conditions.

ABSTRACT: This paper introduces WhereWulff, a semiautonomous workflow for modeling the reactivity of catalyst surfaces. The workflow begins with a bulk optimization task that takes an initial bulk structure and returns the optimized bulk geometry and magnetic state, including stability under reaction conditions. The stable bulk structure is the input to a surface chemistry task that enumerates surfaces up to a user-specified maximum Miller index, computes relaxed surface energies for those surfaces, and then prioritizes those for subsequent adsorption energy calculations based on their contribution to the Wulff construction shape. The workflow handles computational resource constraints such as limited wall-time as well as automated job submission and analysis. We illustrate the workflow for o

SUBMITTER: Sanspeur RY 

PROVIDER: S-EPMC10131224 | biostudies-literature | 2023 Apr

REPOSITORIES: biostudies-literature