Transition metal atoms on oxide supports density functional calculations

Halim, W.S. Abdel; Shalabi, A.S.; Soliman, Kamal A.

doi:10.1002/qua.21806

Cited by 8 publications

(2 citation statements)

References 43 publications

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“…The results for adsorption of the present transition metals on oxide supports have already been reported in ref. [50]. The energy characteristics of the gas-phase CO and M-CO are given in Table 1.…”

Section: Resultsmentioning

confidence: 99%

CO adsorption on Ni, Pd, Cu and Ag deposited on MgO, CaO, SrO and BaO: Density functional calculations

Halim

Assem

Shalabi

et al. 2009

Applied Surface Science

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Section: Resultsmentioning

confidence: 99%

CO adsorption on Ni, Pd, Cu and Ag deposited on MgO, CaO, SrO and BaO: Density functional calculations

Halim

Assem

Shalabi

et al. 2009

Applied Surface Science

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“…The applied computational methodology makes use of the B3LYP hybrid density functional [52e54], which has been successfully used to study metal adsorption on MgO(100) [34,35,38,39,41,42]. This functional is combined with the DFT-D3(BJ) empirical dispersion correction [55,56] to account for dispersion interactions.…”

Section: Methodsmentioning

confidence: 99%

Theoretical study of Sn adsorbed on the MgO(100) surface with defects

Matczak¹

2018

Comptes Rendus. Chimie

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In this study, the adsorption of Sn atom at various sites on the MgO(100) surface was characterized using a theoretical approach based on density functional theory calculations. Both regular adsorption centers (O 2À and Mg 2þ ) and defects (such as neutral and charged O and Mg vacancies) were considered. Several key parameters for these sites with the adsorbed Sn atom were determined to provide its geometric, energetic, and electronic characterization. The interaction between Sn and the Mg vacancy sites is very strong and is associated with a relatively small distance of the adsorbed Sn atom from the surface and with a large electronic charge transfer from Sn to the surface. A much smaller strength of Sn atom adsorption is observed for the O vacancies and regular sites. Among them, the F s 0 center binds the Sn atom strongest and, in consequence, this atom acquires a significant amount of electronic charge.

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Theoretical Investigation of Metal‐Support Interactions on Ripening Kinetics of Supported Particles

2018

ChemNanoMat

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The stability of supported metal particles is one of the key issues for successful industrialization of catalysts. A theoretical study of Ostwald ripening of supported particles and its dependence on metal‐support interactions, sublimation energy, and surface energy is reported. Two distinct metal‐support interactions are differentiated: metal particle‐support and metal atom‐support. Although strong metal particle‐support interaction (small contact angle) stabilizes the supported particles and improve the ripening resistance, strong metal atom‐support interactions decrease the total activation energy and dramatically lower the onset temperature and half‐life time of ripening, a fact that should be prevented. Moreover, supported particles with low surface energy and/or high sublimation energy of supported particles would have a high onset temperature and a long half‐life time. Compared to the metal particle‐support interaction and surface energy, the metal atom‐support interaction and sublimation energy are most influential to the overall ripening resistance. The present work highlights the importance of interplay between two types of metal‐support interactions on the overall stability of supported particles.

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Transition metal atoms on oxide supports density functional calculations

Cited by 8 publications

References 43 publications

CO adsorption on Ni, Pd, Cu and Ag deposited on MgO, CaO, SrO and BaO: Density functional calculations

CO adsorption on Ni, Pd, Cu and Ag deposited on MgO, CaO, SrO and BaO: Density functional calculations

Theoretical study of Sn adsorbed on the MgO(100) surface with defects

Theoretical Investigation of Metal‐Support Interactions on Ripening Kinetics of Supported Particles

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