H2S splitting on Cu(110): Insight from combined periodic density functional theory calculations and microkinetic simulation

International Journal of Quantum Chemistry

Volumn 113, Issue 16, 2013, Pages 1992-2001

  Tang, Qian Lin ^a  

^a XIDIAN UNIVERSITY   (China)

Author keywords

copper; decomposition mechanism; first principles; hydrogen sulfide; microkinetics; sulfur deactivation

Indexed keywords

DECOMPOSITION MECHANISM; FIRST-PRINCIPLES; FIRST-PRINCIPLES CALCULATION; MICROKINETIC MODELING; MICROKINETICS; PERIODIC DENSITY FUNCTIONAL THEORY CALCULATIONS; SULFUR DEACTIVATION; WATER-GAS-SHIFT REACTIONS;

CALCULATIONS; CATALYST POISONING; COPPER; DECOMPOSITION; DESIGN FOR TESTABILITY; HYDROGEN SULFIDE; SULFUR; SULFUR DETERMINATION;

WATER GAS SHIFT;

EID: 84880249336     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.24428     Document Type: Article

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