2008
DOI: 10.1016/j.susc.2008.04.039
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DFT study of methanol adsorption and dissociation on β-Mo2C(001)

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Cited by 68 publications
(43 citation statements)
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“…This large discrepancy, as well as the smaller discrepancies for lattice constants and bulk modulus, are consistent with the known error trends of the RBPE functional for bulk systems [62]. Previous studies of Mo 2 C with generalized gradient functionals have resulted in lattice constants within 0.5% [45], bulk modulii within 0.1% [48], and formation energies within 9% [39] of reported experimental values. This indicates that the generalized gradient approximation provides an accurate description of the electronic structure of Mo 2 C. The RPBE functional is used for this study since it provides an improved description of the adsorption properties of surfaces [58].…”
Section: Resultssupporting
confidence: 84%
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“…This large discrepancy, as well as the smaller discrepancies for lattice constants and bulk modulus, are consistent with the known error trends of the RBPE functional for bulk systems [62]. Previous studies of Mo 2 C with generalized gradient functionals have resulted in lattice constants within 0.5% [45], bulk modulii within 0.1% [48], and formation energies within 9% [39] of reported experimental values. This indicates that the generalized gradient approximation provides an accurate description of the electronic structure of Mo 2 C. The RPBE functional is used for this study since it provides an improved description of the adsorption properties of surfaces [58].…”
Section: Resultssupporting
confidence: 84%
“…In order to further improve the performance of molybdenum carbide catalysts it is of value to understand the reactivity, selectivity, and stability of molybdenum carbide under various conditions. Numerous theoretical studies have investigated the surface stability [38,39,40,41], adsorption energies [42,43,44,45,46,47,48,49,50,51,40,52], reaction energetics [53,54,46,55,52], and alkali-doping [40,50] on Mo 2 C. The most well-studied surface is the Mo 2 C(001) surface, and both orthorhombic and hexagonal close packed Mo 2 C have been investigated. The results have indicated that the non-polar (011) surface is the most stable regardless of carbon chemical potential, but that the surface energies are sufficiently close that all surfaces are expected to be present on nanoparticles [40,39].…”
Section: Introductionmentioning
confidence: 99%
“…A number of theoretical studies have been performed for Mo 2 C, including examination of structural information, [25][26][27][28][29] adsorption behavior, [25][26][27][28] stability, 25,26,[29][30][31] and catalytic performance. 27,[32][33][34][35] Recently, Medford et al applied ab initio thermodynamics and DFT to study the stability of surface structures of Mo 2 C and adsorption of reactive intermediates as well as C-O bond dissociation on the Mo 2 C surface.…”
Section: Introductionmentioning
confidence: 99%
“…Further, the state includes substantial contribution of the 4d orbitals of Mo atoms in the second layer. Pistonesi et al [8] have performed the adsorption and dissociation of methanol on β-Mo 2 C (0 0 1) model surface using density functional theory calculations. They reported a Mo-Mo weakening upon adsorption and a strong HMo interaction after dissociation.…”
Section: Introductionmentioning
confidence: 99%