摘要
Converting CO
waste into valuable chemicals through hydrogenation is promising for reducing atmospheric CO
and promoting sustainable carbon recycling. Supported Pd catalysts are commonly studied for CO
methanation, yet the pivotal role of interfacial Pd species remains unclear due to ambiguous experimental results, impeding further catalyst enhancements. This study uses theoretical calculations to explore how interfacial Pd sites influence catalytic performance in Pd-PdO
@TiO
catalysts during CO
methanation. Our findings show that H
preferentially dissociates at Pd
sites, while Pd
sites primarily activate CO
. Adjusting the Pd
/Pd
ratios optimizes the electronic properties of these sites, enhancing CO
activation efficiency. The designed Pd
-Pd
O
@TiO
nanocatalyst with adjusted electronic states significantly promotes electron transfer to CO
, favoring CH
formation by stabilizing the *CH
intermediate and reducing the activation barrier for its conversion to *CH
. These insights advance understanding of interface engineering in metal-support systems for CO
hydrogenation.