Adsorption of water on UO2 (1 1 1) surface: Density functional theory calculations

Computational Materials Science

Volumn 91, Issue , 2014, Pages 364-371

  Tian, Xiao Feng ^a   Wang, Hui ^b   Xiao, Hong Xing ^b   Gao, Tao ^c  

^a CHENGDU UNIVERSITY OF TECHNOLOGY   (China)

^b NUCLEAR POWER INSTITUTE OF CHINA   (China)

^c SICHUAN UNIVERSITY   (China)

Author keywords

Adsorption; Density functional theory; Uranium dioxide; Water

Indexed keywords

DENSITY FUNCTIONAL THEORY; RADIOACTIVE WASTES; SURFACE DEFECTS; URANIUM DIOXIDE; WATER;

ADSORPTION ENERGIES; ADSORPTION OF WATER; DEFECT-FREE SURFACES; DENSITY FUNCTIONALS; DISSOCIATED WATERS; DISSOCIATIVE ADSORPTION; FIRST PRINCIPLES; MOLECULAR ADSORPTION;

ADSORPTION;

EID: 84902360909     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2014.05.009     Document Type: Article

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