Divacancy-assisted transition metal adsorption on the BN graphene and its interaction with hydrogen molecules: A theoretical study

Applied Surface Science

Volumn 273, Issue , 2013, Pages 293-301

  Chen, Ying ^a   Wang, Hongmei ^a   Wang, Hongxia ^a   Zhao, Jing Xiang ^a   Cai, Qing Hai ^a   Wang, Xiao Guang ^a   Ding, Yi Hong ^b  

^a HARBIN NORMAL UNIVERSITY   (China)

^b JILIN UNIVERSITY   (China)

Author keywords

Ab initio calculations; Adsorption; Band structure; Hydrogen storage; Nanostructures

Indexed keywords

ADSORPTION; BAND STRUCTURE; CALCULATIONS; DEFECTS; ELECTRONIC PROPERTIES; ENERGY GAP; GROUND STATE; HYDROGEN STORAGE; MOLECULES; NANOSTRUCTURES; TRANSITION METALS;

AB INITIO CALCULATIONS; ANTIFERROMAGNETIC STATE; CHEMICAL FUNCTIONALIZATION; FIRST-PRINCIPLES CALCULATION; HYDROGEN MOLECULE; IMPURITY BANDS; PARAMAGNETIC STATE; THEORETICAL STUDY;

GRAPHENE;

EID: 84876411204     PISSN: 01694332     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.apsusc.2013.02.034     Document Type: Article

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