Density functional theory study of Ba<sup>2+</sup> adsorption on KDP (100) surface

Density functional theory study of Ba<sup>2+</sup> adsorption on KDP (100) surface

In order to study the nature of interaction between Ba<sup>2+</sup> and the KDP crystal surface, the adsorption behavior of Ba<sup>2+</sup> on the KDP (100) surface was calculated by using density functional theory (DFT). The results show that the adsorption energies of Ba<...

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Bibliographic Details
Main Authors: LIU Yao, WU Yu-lin, QU Yun-peng, GUO Wen-ying, LIANG Li-ping
Format: Article
Language:zho
Published: Journal of Materials Engineering 2019-11-01
Series:Cailiao gongcheng
Subjects:
dft
adsorption
kdp crystal
ba<sup>2+</sup>
Online Access:http://jme.biam.ac.cn/CN/Y2019/V47/I11/123

Internet

http://jme.biam.ac.cn/CN/Y2019/V47/I11/123

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