The bending machine: CO2 activation and hydrogenation on δ-MoC(001) and β-Mo2C(001) surfaces
作者： Sergio Posada-Pérez , Francesc Viñes , Pedro J. Ramirez , Alba B. Vidal , José A. Rodriguez
DOI: 10.1039/C4CP01943A
关键词: Physical chemistry 、 Molybdenum 、 Molecule 、 Adsorption 、 Metal 、 Computational chemistry 、 Carbon monoxide 、 Orthorhombic crystal system 、 Transition metal 、 Catalysis 、 Chemistry
摘要: The adsorption and activation of a CO2 molecule on cubic δ-MoC(001) and orthorhombic β-Mo2C(001) surfaces have been investigated by means of periodic density functional theory …
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Louis E. Toth, Transition Metal Carbides and Nitrides ,(1971)
Ping Liu, José A Rodriguez, Takeshi Asakura, João Gomes, Kenichi Nakamura, None, Desulfurization reactions on Ni2P(001) and α-Mo2C(001) surfaces : Complex role of P and C sites Journal of Physical Chemistry B. ,vol. 109, pp. 4575- 4583 ,(2005) , 10.1021/JP044301X
P. E. Blöchl, Projector augmented-wave method Physical Review B. ,vol. 50, pp. 17953- 17979 ,(1994) , 10.1103/PHYSREVB.50.17953
Tao Wang, Yong-Wang Li, Jianguo Wang, Matthias Beller, Haijun Jiao, High Coverage CO Adsorption and Dissociation on the Orthorhombic Mo2C(100) Surface Journal of Physical Chemistry C. ,vol. 118, pp. 3162- 3171 ,(2014) , 10.1021/JP412067X
Weiqing Zheng, Thomas P. Cotter, Payam Kaghazchi, Timo Jacob, Benjamin Frank, Klaus Schlichte, Wei Zhang, Dang Sheng Su, Ferdi Schüth, Robert Schlögl, Experimental and Theoretical Investigation of Molybdenum Carbide and Nitride as Catalysts for Ammonia Decomposition Journal of the American Chemical Society. ,vol. 135, pp. 3458- 3464 ,(2013) , 10.1021/JA309734U
Hiroyuki Tominaga, Yusuke Aoki, Masatoshi Nagai, Hydrogenation of CO on molybdenum and cobalt molybdenum carbides Applied Catalysis A-general. ,vol. 423, pp. 192- 204 ,(2012) , 10.1016/J.APCATA.2012.02.041
G. Kresse, D. Joubert, From ultrasoft pseudopotentials to the projector augmented-wave method Physical Review B. ,vol. 59, pp. 1758- 1775 ,(1999) , 10.1103/PHYSREVB.59.1758
Francesc Viñes, Jose A. Rodriguez, Ping Liu, Francesc Illas, Catalyst size matters: Tuning the molecular mechanism of the water–gas shift reaction on titanium carbide based compounds Journal of Catalysis. ,vol. 260, pp. 103- 112 ,(2008) , 10.1016/J.JCAT.2008.09.011
John P. Perdew, Kieron Burke, Matthias Ernzerhof, Generalized Gradient Approximation Made Simple Physical Review Letters. ,vol. 77, pp. 3865- 3868 ,(1996) , 10.1103/PHYSREVLETT.77.3865
Francesc Viñes Solana, Carmen Sousa Romero, Ping Liu, José A Rodríguez, Francesc Illas i Riera, None, A systematic density functional theory study of the electronic structure of bulk and (001) surface of transition-metals carbides Journal of Chemical Physics. ,vol. 122, pp. 174709- 174709 ,(2005) , 10.1063/1.1888370