Application of density functional theory to the nitric oxide heterogeneous reduction mechanism in the presence of hydroxyl and carbonyl groups

Energy Conversion and Management

Volumn 83, Issue , 2014, Pages 167-176

  Zhang, Hai ^a   Jiang, Xiumin ^a   Liu, Jiaxun ^a   Shen, Jun ^a  

^a SHANGHAI JIAO TONG UNIVERSITY   (China)

Author keywords

Carbonyl group; Conventional transition state theory; Density functional theory; Hydroxyl group; NO heterogeneous reduction

Indexed keywords

ACTIVATION ENERGY; CARBON DIOXIDE; DENSITY FUNCTIONAL THEORY; ENERGY BARRIERS; NITRIC OXIDE; RATE CONSTANTS;

CARBONYL GROUPS; CONVENTIONAL TRANSITION STATE THEORIES; ELEMENTARY REACTION; HETEROGENEOUS REDUCTION; HYDROXYL GROUPS; STEPWISE REACTION; THEORETICAL CALCULATIONS; THERMAL RATE CONSTANT;

REDUCTION;

EID: 84898992453     PISSN: 01968904     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.enconman.2014.03.067     Document Type: Article

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