Periodic density functional and tight-binding quantum chemical molecular dynamics study of surface hydroxyl groups on ZrO 2 (111)-supported Pt catalyst

Applied Surface Science

Volumn 244, Issue 1-4, 2005, Pages 644-647

  Jung, Changho ^a   Koyama, Michihisa ^a   Kubo, Momoji ^a,b   Imamura, Akira ^c   Miyamoto, Akira ^a  

^a TOHOKU UNIVERSITY   (Japan)

^b JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

^c HIROSHIMA KOKUSAI GAKUIN UNIVERSITY   (Japan)

Author keywords

Hydroxyl group; Periodic density functional theory; Pt; Tight binding quantum chemical molecular dynamics; ZrO 2

Indexed keywords

ADSORPTION; BINDING ENERGY; CATALYSTS; MOLECULAR DYNAMICS; PROBABILITY DENSITY FUNCTION; SURFACE CHEMISTRY; ZIRCONIUM COMPOUNDS;

HYDROXYL GROUP; PERIODIC DENSITY FUNCTIONAL THEORY; TIGHT-BINDING QUANTUM CHEMICAL MOLECULAR DYNAMICS; ZRO2;

QUANTUM THEORY;

EID: 15844371245     PISSN: 01694332     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.apsusc.2004.10.141     Document Type: Conference Paper

References (4)

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