Role of CO2 in ethylbenzene dehydrogenation over Fe 2O3(0 0 0 1) from first principles

Journal of Molecular Catalysis A: Chemical

Volumn 344, Issue 1-2, 2011, Pages 53-61

  He, Xiao Xiang ^a   Fan, Chen ^a   Gu, Xiong Yi ^a   Zhou, Xing Gui ^a   Chen, De ^b   Zhu, Yi An ^a  

^a EAST CHINA UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

^b NORWEGIAN UNIVERSITY OF SCIENCE AND TECHNOLOGY   (Norway)

Author keywords

CO2; DFT; Ethylbenzene dehydrogenation; Fe2O 3(0 0 0 1)

Indexed keywords

C-H ACTIVATION; COUPLING MECHANISM; DFT; ETHYLBENZENE DEHYDROGENATION; FIRST-PRINCIPLES; FIRST-PRINCIPLES CALCULATION; HIGH ACTIVATION ENERGY; METHYL GROUP; METHYLENE GROUPS; REACTION MECHANISM; REDOX CYCLES; REVERSE WATER-GAS SHIFT REACTION; STEADY STATE; SYNERGISTIC EFFECT; THEORETICAL PREDICTION; THREE MODELS;

ACTIVATION ANALYSIS; ACTIVATION ENERGY; CALCULATIONS; DEHYDROGENATION; DENSITY FUNCTIONAL THEORY; ENERGY BARRIERS; ETHYLBENZENE; FUNCTIONAL GROUPS; REDOX REACTIONS; STYRENE;

CARBON DIOXIDE;

EID: 79959526389     PISSN: 13811169     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molcata.2011.05.002     Document Type: Article

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