Based on the gradient-density functional theory, calculation results of methoxy adsorption on Au(111), Ag(111), Cu(111), Pt(111), Pd(111), Ni(111), Rh(111), and Fe(100) surfaces are presented, and a consistent picture for some key physical properties determining the reactivity of metals appears. These eight metals belong to two groups: either with filled d electrons (group IB) or with unfilled but more than half filled d electrons (group VIII). The calculated adsorption energies are quite in agreement with the experimental data as well as the previous theoretical calculation results. Importantly, using the analysis of B. Hammer and J. K. Nørskov, Nature (London) 376, 232 (1995) and in Chemisorption and Reactivity on Supported Clusters and Thin Films, edited by R. M. Lambert and G. Pacchioni (Kluwer Academic, Dordrecht, 1997), pp. 285–351, the binding energies have selectively been linearly correlated to the d-band center and to the size of the metal d-band orbital overlapping with the adsorbate (coupling matrix element) for these two groups of metals. And by analyzing the nature of the adsorption bonding, the possible reason of this difference is suggested.
Skip Nav Destination
,
,
Article navigation
22 January 2005
Research Article|
January 06 2005
Characterization of methoxy adsorption on some transition metals: A first principles density functional theory study
Gui-Chang Wang;
Gui-Chang Wang
Department of Chemistry and the Center of Theoretical Chemistry Study, Nankai University, Tianjin 300071, People’s Republic of China
Search for other works by this author on:
Yu-Hua Zhou;
Yu-Hua Zhou
Department of Chemistry and the Center of Theoretical Chemistry Study, Nankai University, Tianjin 300071, People’s Republic of China
Search for other works by this author on:
Junji Nakamura
Junji Nakamura
Institute of Materials Science, University of Tsukuba, Tsukuba, Ibaraki 305-8573, Japan
Search for other works by this author on:
Gui-Chang Wang
Yu-Hua Zhou
Junji Nakamura
Department of Chemistry and the Center of Theoretical Chemistry Study, Nankai University, Tianjin 300071, People’s Republic of China
J. Chem. Phys. 122, 044707 (2005)
Article history
Received:
July 06 2004
Accepted:
November 03 2004
Citation
Gui-Chang Wang, Yu-Hua Zhou, Junji Nakamura; Characterization of methoxy adsorption on some transition metals: A first principles density functional theory study. J. Chem. Phys. 22 January 2005; 122 (4): 044707. https://doi.org/10.1063/1.1839552
Download citation file:
Pay-Per-View Access
$40.00
Sign In
You could not be signed in. Please check your credentials and make sure you have an active account and try again.
Citing articles via
The Amsterdam Modeling Suite
Evert Jan Baerends, Nestor F. Aguirre, et al.
DeePMD-kit v2: A software package for deep potential models
Jinzhe Zeng, Duo Zhang, et al.
Light–matter interaction at the nano- and molecular scale
Kaifeng Wu, Chufeng Zhang, et al.
Related Content
First principles analysis of hydrogen chemisorption on Pd–Re alloyed overlayers and alloyed surfaces
J. Chem. Phys. (March 2000)
Electric field induced change of adsorbate vibrational line strength
J. Chem. Phys. (May 1991)
Comparison of bond scission sequence of methanol on tungsten monocarbide and Pt-modified tungsten monocarbide
J. Chem. Phys. (September 2010)
Photo-driven oxidation of water on α-Fe2O3 surfaces: An ab initio study
J. Chem. Phys. (February 2014)
Experimental and theoretical study of reactivity trends for methanol on Co ∕ Pt ( 111 ) and Ni ∕ Pt ( 111 ) bimetallic surfaces
J. Chem. Phys. (September 2007)