Insight into the effect of surface structure for Pd catalyst on CO oxidative coupling to dimethyl oxalate
作者： Lixia Ling , Hao Lin , Bingying Han , Ping Liu , Riguang Zhang
DOI: 10.1016/J.MCAT.2019.03.017
关键词: Chemistry 、 Oxidative coupling of methane 、 Catalysis 、 Coupling reaction 、 Dimethyl oxalate 、 Adsorption 、 Selectivity 、 Coupling (electronics) 、 Density functional theory 、 Physical chemistry
摘要: Abstract CO oxidative coupling to dimethyl oxalate (DMO) on Pd(100), (110) and (211) surfaces have been investigated through the density functional theory (DFT) method together with periodic slab models. Effect of different surface structures adsorption, reaction catalytic activity has explored. at adsorption sites participated in according structure. bridge or hollow site was consumed for Pd(100) surface, favorable route COOCH3-COOCH3 path. While CO-COOCH3 optimal Pd(110) surfaces, top took part reaction, respectively. exhibited higher selectivity DMO than surfaces.
sci-hub.se 参考文章(70)
Chen Fan, Man Luo, Wende Xiao, Reaction mechanism of methyl nitrite dissociation during co catalytic coupling to dimethyl oxalate: A density functional theory study ☆ Chinese Journal of Chemical Engineering. ,vol. 24, pp. 132- 139 ,(2016) , 10.1016/J.CJCHE.2015.06.007
G.S. Herman, C.H.F. Peden, S.J. Schmieg, D.N. Belton, A comparison of the NO–CO reaction over Rh(100), Rh(110) and Rh(111) Catalysis Letters. ,vol. 62, pp. 131- 138 ,(1999) , 10.1023/A:1019090804419
Vladimir P. Zhdanov, Yunsheng Ma, Tatsuo Matsushima, Analysis of the kinetics of N2O-CO reaction on Pd(110) Surface Science. ,vol. 583, pp. 36- 45 ,(2005) , 10.1016/J.SUSC.2005.03.020
Baojun Wang, Luzhi Song, Riguang Zhang, The dehydrogenation of CH4 on Rh(1 1 1), Rh(1 1 0) and Rh(1 0 0) surfaces: A density functional theory study Applied Surface Science. ,vol. 258, pp. 3714- 3722 ,(2012) , 10.1016/J.APSUSC.2011.12.012
Yasushi Yamamoto, Vapor Phase Carbonylation Reactions Using Methyl Nitrite Over Pd Catalysts Catalysis Surveys From Asia. ,vol. 14, pp. 103- 110 ,(2010) , 10.1007/S10563-010-9102-8
A. Eichler, J. Hafner, Adsorption of CO on Pd(100): Steering into less favored adsorption sites Physical Review B. ,vol. 57, pp. 10110- 10114 ,(1998) , 10.1103/PHYSREVB.57.10110
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. Liu, A. Logadottir, J.K. Nørskov, Modeling the electro-oxidation of CO and H2/CO on Pt, Ru, PtRu and Pt3Sn Electrochimica Acta. ,vol. 48, pp. 3731- 3742 ,(2003) , 10.1016/S0013-4686(03)00538-3
Xiu-Ge Zhao, Qian Lin, Wen-De Xiao, Characterization of Pd–CeO2/α-alumina catalyst for synthesis of dimethyl oxalate Applied Catalysis A-general. ,vol. 284, pp. 253- 257 ,(2005) , 10.1016/J.APCATA.2005.02.004
Minja Myyryläinen, Tapio T. Rantala, Kinetic Monte Carlo modeling of CO desorption and adsorption on Pd(110) surface Catalysis Today. ,vol. 100, pp. 413- 417 ,(2005) , 10.1016/J.CATTOD.2004.09.073