Effects of pH and applied potential on Pt-catalyzed glycerol oxidation
收藏DataCite Commons2024-12-17 更新2025-04-16 收录
下载链接：
https://etsin.fairdata.fi/dataset/c0aa05d7-a558-4cbe-9d5b-0b5f6fd5213b
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资源简介：
This dataset contains XYZ files relating to glycerol oxidation on Pt(111) with experimentally relevant oxide/hydroxide overlayers
mol: contains the optimized solution phase molecules
surf: contains the optimized Pt(111) surfaces, the bare Pt(111) surface, with a 3OH +2O overlayer, and a 2/3 oxide monolayer
ads: contains the optimized adsorbed structures divided into 3 subdirectories: Pt, Pt6O, Pt3OH2O
files are labelled in the following format: surf_mol_opt.xyz or surf_intermediate_opt.xyz.
ex: Pt_DHA_opt.xyz is the optimized structure of DHA adsorbed on a bare Pt(111) surface
Pt_DHA_1_opt.xyz is an optimized intermediate leading to DHA adsorbed on the Pt(111) surface
提供机构：
Laura Laverdure
创建时间：
2024-12-17
