The selectivity and activity of catalyst for CO hydrogenation to methanol and hydrocarbon: A comparative study on Cu, Co and Ni surfaces
作者： Jingbo Wang , Yoshiyuki Kawazoe , Qiang Sun , Siewhwa Chan , Haibin Su
DOI: 10.1016/J.SUSC.2015.10.035
关键词: Methanol 、 Hydrocarbon 、 Medicinal chemistry 、 Selectivity 、 Density functional theory 、 Organic chemistry 、 Catalysis 、 Chemistry
摘要: Abstract Typical Fischer–Tropsch catalysts display different selectivity and activity in catalyzing CO hydrogenation to diverse products. In this work, the preferable routes for CH 3 OH formation on Cu, chain growth Co 4 Ni are identified guided by comprehensive reaction network that is mapped out density function theory calculations. The difference among controlled delicately several reactions, including O + H ↔ CH OH, + H ↔ CH 2 + CO ↔ CH CO. equilibrium shifts of O also make an impact selectivity. distinct can be understood further with catalysts. Our results show ability surface absorb species increases order Cu
harvard.edu
core.ac.uk 
sci-hub.se 参考文章(78)
Xue-Qing Gong, R. Raval, P. Hu, CHX hydrogenation on Co(0001): A density functional theory study Journal of Chemical Physics. ,vol. 122, pp. 024711- 024711 ,(2005) , 10.1063/1.1829257
Manos Mavrikakis, Marcus Bäumer, H-J Freund, Jens Kehlet Nørskov, Structure sensitivity of CO dissociation on Rh surfaces Catalysis Letters. ,vol. 81, pp. 153- 156 ,(2002) , 10.1023/A:1016560502889
Yawei Li, Siew Hwa Chan, Qiang Sun, Heterogeneous catalytic conversion of CO2: a comprehensive theoretical review Nanoscale. ,vol. 7, pp. 8663- 8683 ,(2015) , 10.1039/C5NR00092K
George S. Hammond, A Correlation of Reaction Rates Journal of the American Chemical Society. ,vol. 77, pp. 334- 338 ,(1955) , 10.1021/JA01607A027
J CHENG, X GONG, P HU, C LOK, P ELLIS, S FRENCH, A quantitative determination of reaction mechanisms from density functional theory calculations: Fischer–Tropsch synthesis on flat and stepped cobalt surfaces Journal of Catalysis. ,vol. 254, pp. 285- 295 ,(2008) , 10.1016/J.JCAT.2008.01.009
Julien Schweicher, Adam Bundhoo, Norbert Kruse, Hydrocarbon chain lengthening in catalytic CO hydrogenation: evidence for a CO-insertion mechanism. Journal of the American Chemical Society. ,vol. 134, pp. 16135- 16138 ,(2012) , 10.1021/JA3068484
G. Kresse, J. Hafner, Ab initio molecular dynamics for open-shell transition metals. Physical Review B. ,vol. 48, pp. 13115- 13118 ,(1993) , 10.1103/PHYSREVB.48.13115
P. E. Blöchl, Projector augmented-wave method Physical Review B. ,vol. 50, pp. 17953- 17979 ,(1994) , 10.1103/PHYSREVB.50.17953
Qian-Lin Tang, Qi-Jun Hong, Zhi-Pan Liu, CO2 fixation into methanol at Cu/ZrO2 interface from first principles kinetic Monte Carlo Journal of Catalysis. ,vol. 263, pp. 114- 122 ,(2009) , 10.1016/J.JCAT.2009.01.017
Ya-Fan Zhao, Yong Yang, Charles Mims, Charles H.F. Peden, Jun Li, Donghai Mei, Insight into methanol synthesis from CO2 hydrogenation on Cu(111): Complex reaction network and the effects of H2O Journal of Catalysis. ,vol. 281, pp. 199- 211 ,(2011) , 10.1016/J.JCAT.2011.04.012