A DFT+U Study of CO and H2 Adsorption Properties on Ga, Li, and Cu Doped ZnO Surfaces,ChemNanoMat

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A DFT+U Study of CO and H2 Adsorption Properties on Ga, Li, and Cu Doped ZnO Surfaces
ChemNanoMat ( IF 2.6 ) Pub Date : 2023-04-06 , DOI: 10.1002/cnma.202300024
HO VIET THANG ₁

Affiliation

The electronic structure of ZnO is tuned by doping Ga, Li, and Cu metals. The adsorption properties of CO, and H₂ molecules on doped ZnO are completely different from those on pristine ZnO. Cu-doped ZnO exhibits an excellent dopant that can enhance the adsorption properties of ZnO and then improve the catalysis of ZnO materials.

中文翻译：

Ga、Li 和 Cu 掺杂 ZnO 表面 CO 和 H2 吸附特性的 DFT+U 研究

ZnO 的电子结构通过掺杂 Ga、Li 和 Cu 金属进行调整。CO和H ₂分子在掺杂ZnO上的吸附特性与在原始ZnO上的吸附特性完全不同。Cu掺杂的ZnO表现出优异的掺杂剂，可以增强ZnO的吸附性能，进而提高ZnO材料的催化性能。

更新日期：2023-04-06

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