Microenvironmental Effects on CO₂ Hydrogenation Over PdZn Alloy Catalysts.

ABSTRACT: Understanding catalytic reactions under realistic gas-phase conditions is essential for the computational design of next-generation industrial catalysts with enhanced efficiency and selectivity. In this work, a hybrid quantum/classical framework is employed to systematically investigate the effects of partial pressure, temperature, and surface coverage on CO₂ hydrogenation over PdZn alloy catalysts. The multiscale approach incorporates local gas-phase densities and realistic catalyst structures, enabling accurate prediction of reaction selectivity across operating conditions. The results reveal a temperature-dependent shift in pressure response: at low temperatures, increasing pressure favors the COOH pathway, while at elevated temperatures, the HCOO pathway becomes more competi

SUBMITTER: Sun J 

PROVIDER: S-EPMC12533389 | biostudies-literature | 2025 Oct

REPOSITORIES: biostudies-literature