Optimizing Binding Energies of Key Intermediates for CO2 Hydrogenation to Methanol over Oxide-Supported Copper

Journal of the American Chemical Society

Volumn 138, Issue 38, 2016, Pages 12440-12450

  Kattel, Shyam ^a   Yan, Binhang ^a,b   Yang, Yixiong ^c   Chen, Jingguang G ^a,d   Liu, Ping ^a  

^a BROOKHAVEN NATIONAL LABORATORY   (United States)

^b TSINGHUA UNIVERSITY   (China)

^c STONY BROOK UNIVERSITY   (United States)

^d Department of Earth and Environmental Sciences   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; BINS; CARBON DIOXIDE; CATALYST ACTIVITY; DENSITY FUNCTIONAL THEORY; DESIGN FOR TESTABILITY; FOURIER TRANSFORM INFRARED SPECTROSCOPY; HYDROGENATION; METHANOL; MONTE CARLO METHODS; REACTION INTERMEDIATES; SYNTHESIS GAS MANUFACTURE; TITANIUM DIOXIDE; ZIRCONIUM ALLOYS;

CATALYTIC PERFORMANCE; COMPLEX REACTION MECHANISM; KINETIC MONTE CARLO SIMULATION; METHANOL FORMATIONS; RATIONAL OPTIMIZATION; REVERSE WATER GAS SHIFT; SITU DIFFUSE REFLECTANCE INFRARED FOURIER TRANSFORM SPECTROSCOPY; STEADY-STATE FLOWS;

WATER GAS SHIFT;

CARBON DIOXIDE; COPPER; FORMIC ACID; METHANOL; OXIDE; TITANIUM DIOXIDE; ZIRCONIUM OXIDE;

ARTICLE; ATMOSPHERIC PRESSURE; CATALYST; CHEMICAL REACTION; DECOMPOSITION; DENSITY FUNCTIONAL THEORY; FOURIER ANALYSIS; FOURIER TRANSFORMATION; HYDROGENATION; INFRARED RADIATION; KINETIC MONTE CARLO; REACTION ANALYSIS; SENSITIVITY ANALYSIS; STEADY STATE; SYNTHESIS;

EID: 84989221550     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/jacs.6b05791     Document Type: Article

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