Adsorption and oxidation of NO on graphene oxides:A dispersion corrected density functional theory investigation

Applied Surface Science

Volumn 339, Issue 1, 2015, Pages 55-61

  Hou, Meiling ^a   Cen, Wanglai ^a   Zhang, Huijuan ^b   Liu, Jie ^c   Yin, Huaqiang ^a   Wei, Fusheng ^d  

^a SICHUAN UNIVERSITY   (China)

^b KUNMING UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

^c CHENGDU UNIVERSITY OF INFORMATION TECHNOLOGY   (China)

^d CHINA NATIONAL ENVIRONMENTAL MONITORING CENTRE   (China)

Author keywords

Denitration; Epoxy group; First principles; Graphene; H bonding interaction

Indexed keywords

ADSORPTION; CALCULATIONS; CHEMICAL BONDS; DENITRIFICATION; DENSITY FUNCTIONAL THEORY; DISPERSIONS; ELECTRONIC STRUCTURE; GRAPHENE; NITROGEN OXIDES; NITROGEN REMOVAL; OXIDATION; TEMPERATURE;

CARBONACEOUS MATERIALS; COVALENT INTERACTIONS; DISPERSION-CORRECTED DENSITY FUNCTIONAL; EPOXY GROUP; FIRST PRINCIPLES; H-BONDING INTERACTION; HIGHEST OCCUPIED MOLECULAR ORBIT; SURFACE HYDROXYL GROUPS;

CATALYTIC OXIDATION;

EID: 84933046812     PISSN: 01694332     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.apsusc.2015.02.158     Document Type: Article

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