Ga and Zn increase the oxygen affinity of Cu-based catalysts for the CO _x hydrogenation according to ab initio atomistic thermodynamics.

ABSTRACT: The direct hydrogenation of CO or CO₂ to methanol, a highly vivid research area in the context of sustainable development, is typically carried out with Cu-based catalysts. Specific elements (so-called promoters) improve the catalytic performance of these systems under a broad range of reaction conditions (from pure CO to pure CO₂). Some of these promoters, such as Ga and Zn, can alloy with Cu and their role remains a matter of debate. In that context, we used periodic DFT calculations on slab models and ab initio thermodynamics to evaluate both metal alloying and surface formation by considering multiple surface facets, different promoter concentrations and spatial distributions as well as adsorption of several species (O*, H*, CO* and ) for different gas phas

SUBMITTER: Muller A 

PROVIDER: S-EPMC9685501 | biostudies-literature | 2022 Nov

REPOSITORIES: biostudies-literature