Trends in the chemical properties of early transition metal carbide surfaces: A density functional study
作者： John R. Kitchin , Jens K. Nørskov , Mark A. Barteau , Jingguang G. Chen
DOI: 10.1016/J.CATTOD.2005.04.008
关键词:
摘要: In this paper we present density functional theory (DFT) investigations of the physical, chemical and electronic structure properties of several close-packed surfaces of early transition …
elsevier.com
sci-hub.se 参考文章(22)
Louis E. Toth, Transition Metal Carbides and Nitrides ,(1971)
The Chemistry of Transition Metal Carbides and Nitrides Blackie Academic & Professional. ,(1996) , 10.1007/978-94-009-1565-7
Max C. Holthausen, Wolfram Koch, A Chemist's Guide to Density Functional Theory ,(2000)
J.G. Chen, C.M. Kirn, B. Frühberger, B.D. DeVries, M.S. Touvelle, A NEXAFS determination of the oxidation state of vanadium carbide on V(110): observation of charge transfer from vanadium to carbon Surface Science. ,vol. 321, pp. 145- 155 ,(1994) , 10.1016/0039-6028(94)90035-3
C-L Fu, K-M Ho, None, First-principles calculation of the equilibrium ground-state properties of transition metals: Applications to Nb and Mo Physical Review B. ,vol. 28, pp. 5480- 5486 ,(1983) , 10.1103/PHYSREVB.28.5480
Gilles Frapper, Michel Pélissier, Juergen Hafner, CO Adsorption on Molybdenum Nitride's γ-Mo2N(100) Surface: Formation of NCO Species? A Density Functional Study Journal of Physical Chemistry B. ,vol. 104, pp. 11972- 11976 ,(2000) , 10.1021/JP0026179
J. R. Kitchin, J. K. Nørskov, M. A. Barteau, J. G. Chen, Role of strain and ligand effects in the modification of the electronic and chemical properties of bimetallic surfaces Physical Review Letters. ,vol. 93, pp. 156801- ,(2004) , 10.1103/PHYSREVLETT.93.156801
J. Rundgren, Y. Gauthier, R. Baudoing-Savois, Y. Joly, L. I. Johansson, Carbon-vacancy depth profile at the polar metastable VC0.80(111)-(1 x 1) surface studied by low-energy electron diffraction. Physical Review B. ,vol. 45, pp. 4445- 4453 ,(1992) , 10.1103/PHYSREVB.45.4445
J.A. Rodriguez, P. Liu, J. Dvorak, T. Jirsak, J. Gomes, Y. Takahashi, K. Nakamura, ADSORPTION AND DECOMPOSITION OF SO2 ON TIC(001): AN EXPERIMENTAL AND THEORETICAL STUDY Surface Science. ,vol. 543, ,(2003) , 10.1016/S0039-6028(03)00924-5
R. B. Levy, M. Boudart, Platinum-Like Behavior of Tungsten Carbide in Surface Catalysis Science. ,vol. 181, pp. 547- 549 ,(1973) , 10.1126/SCIENCE.181.4099.547