Dataset for Mechanistic insights into methanol steam reforming on PdCu(111) and PtCu(111) bimetallic catalysts

All data were calculated using the VASP software, comprehensively recording the microscopic structures, electronic properties, and energy evolution throughout the whole surface reaction process on the catalysts. The calculation results were post‑processed and visualized via software including Origin and PPT, generating image files related to species structures, electronic properties and reaction energies.The dataset contains 12 image files numbered Figure 0 to Figure 11.

Specifically, Figure 0 serves as the graphical abstract of the research; Figure 1 illustrates the adsorption sites on the surfaces of the two catalysts; Figures 2 and 3 present the most stable adsorption configurations of all reaction intermediates on PdCu and PtCu catalysts, respectively; Figures 4, 5 and 9 display the Density of States (DOS), electron density difference, and Crystal Orbital Hamilton Population (COHP) diagrams of the CO intermediate on both catalysts; Figure 6 depicts the complete reaction pathway of MSR; Figures 7 and 8 show the transition state configurations of all elementary steps over PdCu and PtCu catalysts, respectively; Figures 10 and 11 are the reaction energy profiles for the MSR reaction on PdCu and PtCu catalysts.