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
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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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