A Unified Picture of Adsorption on Transition Metals through Different Atoms.
A key issue in catalyst design is understanding how adsorption energies of surface intermediates vary across both different surfaces and various types of adsorbing atoms. In this work, we examine trends in adsorption energies of a wide variety of adsorbates that attach to transition metal surfaces t...
| Publicado en: | Journal of the American Chemical Society Vol. 136; no. 26; pp. 9272 - 9276 |
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| Autores principales: | , |
| Formato: | Artículo |
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American Chemical Society
7/2/2014
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| Acceso en línea: | Ver este registro en EBSCOhost |
| fields | @attributes: recordID: 1 pdfLink: plink: https://search.ebscohost.com/login.aspx?direct=true&db=hlh&AN=97459450&site=ehost-live header: @attributes: shortDbName: hlh uiTerm: 97459450 longDbName: Humanities International Complete uiTag: AN controlInfo: bkinfo: jinfo: jid: 00027863 ACS jtl: Journal of the American Chemical Society issn: 00027863 maglogo: N pubinfo: dt: 7/2/2014 vid: 136 iid: 26 pid: 997 pub: American Chemical Society artinfo: ui: 97459450 10.1021/ja504193w ppf: 9272 ppct: 4 formats: tig: atl: A Unified Picture of Adsorption on Transition Metals through Different Atoms. aug: au: Montemore, Matthew M. Medlin, J. Will affil: Department of Mechanical Engineering, University of Colorado Boulder, UCB 427 Boulder, Colorado 80309, United States Department of Chemical & Biological Engineering, University of Colorado Boulder, UCB 596 Boulder, Colorado 80309, United States su: Adsorption (Chemistry) Transition metals Intermediates (Chemistry) Density functional theory Frontier orbitals Adsorbates Electrons Catalysts sug: subj: Adsorption (Chemistry) Transition metals Intermediates (Chemistry) Density functional theory Frontier orbitals Adsorbates Electrons Catalysts ab: A key issue in catalyst design is understanding how adsorption energies of surface intermediates vary across both different surfaces and various types of adsorbing atoms. In this work, we examine trends in adsorption energies of a wide variety of adsorbates that attach to transition metal surfaces through different atoms (H, C, N, O, F, S, etc.). All adsorption energies, as calculated by density functional theory, have nearly identical dependence on the metal bands (the d-band center and the number of p electrons) and the adsorbates’ highest occupied molecular orbital (HOMO) energies. However, the dependence on the adsorbate—surface coupling and the d-band filling varies with the energy of the HOMO. Adsorbates with low HOMOs experience a higher level of Pauli repulsion than those with higher HOMOs. This leads to a classification of adsorbates into two groups, where adsorption energies in each group correlate. Even across the groups, adsorbates with similar HOMO energies are likely to have correlated adsorption energies. pubtype: Academic Journal doctype: Article src: R language: English refInfo: copyright: @attributes: flag: Y dt: @attributes: year: 2014 holdings: @attributes: islocal: N |
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