CO2 Adsorption on Cu2O(111): A DFT+U and DFT-D Study
作者： Leah Isseroff Bendavid , Emily A. Carter
DOI: 10.1021/JP407468T
关键词: Langmuir adsorption model 、 Chemical physics 、 Adsorption 、 Computational chemistry 、 Physisorption 、 Chemisorption 、 Molecule 、 Copper 、 Chemistry 、 Dispersion (chemistry) 、 Density functional theory
摘要: … infra) with PBE+U and PBE+U-D2. For CO 2 adsorption at 1 ML on the ideal (111) surface (CO 2,∠ * ), we had also calculated the adsorption free energy with DFT-PBE to evaluate the …
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