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5. Water Adsorption on Nano Ceria Surface:A First-Principles Investigation

Water Adsorption on Nano Ceria Surface:A First-Principles Investigation

来源 :第十三届全国量子化学会议 | 被引量 : 0次 | 上传用户：chenyun120

【摘 要】

：

The interactions between ceria nanoparticle(CNP)and water are investigated with density functional theory.Different sets of calculations are performed based on generalized-gradient approximations GGA-

【作 者】

：

Weina Wang Wenliang Wang 

【机 构】

：

Key Laboratory for Macromolecular Science of Shaanxi Province,School of Chemistry and Chemical Engin

【出 处】

：

第十三届全国量子化学会议

【发表日期】

：

2017年10期

【关键词】

：

DFT+U van der Waals interaction Ce19O32 gas adsorption 

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　　The interactions between ceria nanoparticle(CNP)and water are investigated with density functional theory.Different sets of calculations are performed based on generalized-gradient approximations GGA-PBE+U(U=5 eV)and GGA calculation with van der Waals correction optPBE+U.

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