PtM C-C bond

DFT calculatios for adsorption of CH, CO and CHCO on Pt3M1 surfaces (M= Rh, Re, Ru, Ni, Sn). Adsorption energies and density of states of each surface were calculated.

本数据集为针对Pt₃M₁型表面（其中M为铑(Rh)、铼(Re)、钌(Ru)、镍(Ni)、锡(Sn)）上CH、CO以及CHCO的吸附行为所开展的密度泛函理论（Density Functional Theory, DFT）计算，涵盖各表面的吸附能与态密度（Density of States）的计算结果。