Mechanistic role of Cu co-catalysts in unassisted photocatalytic CO2 reduction using p-GaN/Al2O3/Au/Cu heterostructures
收藏Figshare2023-11-30 更新2026-04-08 收录
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https://figshare.com/articles/dataset/Mechanistic_role_of_Cu_co-catalysts_in_unassisted_photocatalytic_CO2_reduction_using_p-GaN_Al2O3_Au_Cu_heterostructures/24645774/1
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资源简介：
DFT-relaxed structures of Cu2O, CuO, and malachite with various surface facets, as well as their heterostructures with Au. It incorporates the DFT relaxed structure (.cif and.json file) used in the paper's title"Mechanistic role of Cu co-catalysts in unassisted photocatalytic CO2 reduction using p-GaN/Al2O3/Au/Cu heterostructures" with VASP 5.4.4 and employs the PBE +U exchange-correlation functional.
提供机构：
Bajdich, Michal; Basera, Pooja
创建时间：
2023-11-27
