A density functional study on the adsorption of hydrogen molecule onto small copper clusters

Journal of Chemical Sciences

Volumn 123, Issue 5, 2011, Pages 743-754

  Kuang, Xiang Jun ^a,b   Wang, Xin Qiang ^a   Liu, Gao Bin ^a  

^a CHONGQING UNIVERSITY   (China)

^b SOUTHWEST UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

Author keywords

Adsorption; All electron scalar relativistic calculation; Hydrogen molecule; Small copper cluster

Indexed keywords

ADSORPTION; COPPER; DENSITY FUNCTIONAL THEORY; HYDROGEN; MAGNETIC MOMENTS; MOLECULES; PHOTODISSOCIATION;

COPPER CLUSTER; DENSITY-FUNCTIONAL STUDY; DISSOCIATIVE ADSORPTION; GENERALIZED GRADIENT APPROXIMATIONS; HYDROGEN MOLECULE; REACTIVITY ENHANCEMENT; SCALAR RELATIVISTIC CALCULATIONS; SCALAR-RELATIVISTIC EFFECTS;

GAS ADSORPTION;

EID: 80053927553     PISSN: 09743626     EISSN: 09737103     Source Type: Journal    
DOI: 10.1007/s12039-011-0130-3     Document Type: Article

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