2026-10-14T18:09:27Z https://www.scidb.cn/oai

10.57760/sciencedb.j00124.00477 2026-05-22T17:24:47Z

2026-05-22 Dataset for Mechanistic insights into methanol steam reforming on PdCu(111) and PtCu(111) bimetallic catalysts doi:10.57760/sciencedb.j00124.00477 en This dataset consists of visualized data for mechanistic investigations into methanol steam reforming (MSR) over 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. This dataset fully supports mechanistic studies on methanol steam reforming catalyzed by PdCu and PtCu, providing visualized theoretical data for the design of bimetallic catalysts and the exploration of microscopic mechanisms in reforming reactions. methanol steam reforming; PdCu (111); PtCu (111); reaction mechanism wang rui ying Gao Fen'e Guo Junlan Zhang Qian Lu Sitian Liu Yanan Jia Jianfeng PUBLIC https://creativecommons.org/licenses/by/4.0/ dataset Science Data Bank