A DFT study of gas molecules adsorption on the anatase (0 0 1) nanotube arrays

Computational Materials Science

Volumn 67, Issue , 2013, Pages 174-181

  Pan, Xi ^a   Cai, Qiu Xia ^a   Chen, Wu Lin ^a   Zhuang, Gui Lin ^a   Li, Xiao Nian ^a   Wang, Jian Guo ^a  

^a ZHEJIANG UNIVERSITY OF TECHNOLOGY   (China)

Author keywords

Adsorption; Density functional theory; Gas molecules; TiO2 nanotube arrays

Indexed keywords

CHARGE DONORS; DFT STUDY; FIRST-PRINCIPLES DENSITY FUNCTIONAL THEORY; GAS MOLECULES; INDIRECT BAND GAP; NANOTUBE ARRAYS; PHYSISORBED; SURFACE CURVATURES; TIO;

ADSORPTION; CALCULATIONS; CARBON DIOXIDE; CHEMISORPTION; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; MOLECULES; NANOTUBES; NITROGEN OXIDES; TITANIUM DIOXIDE; TRANSPORT PROPERTIES;

GASES;

EID: 84867042587     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2012.09.006     Document Type: Article

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