Computational study of H2 and O2 production from water splitting by small (MO2)n clusters (M = Ti, Zr, Hf)

Journal of Physical Chemistry A

Volumn 117, Issue 16, 2013, Pages 3539-3555

  Fang, Zongtang ^a   Dixon, David A ^a  

^a UNIVERSITY OF ALABAMA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION BARRIERS; BOND DISSOCIATION ENERGIES; COMPUTATIONAL STUDIES; DENSITY FUNCTIONAL THEORIES (DFT); HYDROGEN-TRANSFER REACTIONS; HYDROLYSIS PRODUCTS; RATE DETERMINING STEP; WATER SPLITTING REACTIONS;

ACTIVATION ENERGY; BOND STRENGTH (CHEMICAL); DENSITY FUNCTIONAL THEORY; DESORPTION; HAFNIUM; OXYGEN; QUANTUM CHEMISTRY;

ZIRCONIUM;

EID: 84876834255     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp401443x     Document Type: Article

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