Theoretical calculation of ethanol molecule adsorption on LaFeO3 (010) surface

Computational Materials Science

Volumn 68, Issue , 2013, Pages 90-94

  Liu, Xing ^a   Cheng, Bin ^a   Hu, Jifan ^b   Qin, Hongwei ^b  

^a QINGDAO TECHNOLOGICAL UNIVERSITY   (China)

^b SHANDONG UNIVERSITY   (China)

Author keywords

Ethanol adsorption; First principle calculations; Perovskite; Surface

Indexed keywords

DENSITY FUNCTIONAL THEORY; ETHANOL; PEROVSKITE; SURFACES;

ADSORPTION MODES; ADSORPTION OF ETHANOL; BINDING MECHANISMS; DISSOCIATION ADSORPTION; FIRST PRINCIPLE CALCULATIONS; MOLECULE ADSORPTIONS; STRONG INTERACTION; THEORETICAL CALCULATIONS;

ADSORPTION;

EID: 84890872187     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2012.09.019     Document Type: Article

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