Theoretical insight of adsorption thermodynamics of multifunctional molecules on metal surfaces

Loffreda, David

doi:10.1016/j.susc.2006.02.045

Cited by 79 publications

(88 citation statements)

References 35 publications

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“…Z rot,O 2,gas and Z rot,H 2,gas are the rotational partition functions of the gas phase molecules (see for instance Ref. 62 for more details). The vibrational entropy variation is neglected here in a first approximation.…”

Section: Adsorption Thermodynamicsmentioning

confidence: 99%

Coverage-dependent thermodynamic analysis of the formation of water and hydrogen peroxide on a platinum model catalyst

Morais

Franco

Sautet

et al. 2015

Phys. Chem. Chem. Phys.

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Understanding the selectivity of the oxygen reduction reaction, especially the formation of water versus hydrogen peroxide in fuel cells, is an ongoing challenge in electrochemistry, surface science and catalysis. In this study, we propose a comprehensive thermodynamic analysis of the reaction intermediates for the formation of water on Pt(111). Density functional theory calculations of all the elementary steps linking hydroxyl and hydroperoxyl surface species with water and hydrogen peroxide have been performed at low (1/12 ML, ML = monolayer) and high (1/4 ML) coverages. The reaction energy variation for the two competing elementary events (molecular oxygen dissociation and hydroperoxyl formation) is strongly coverage-dependent. For the direct dissociation, an increase is observed at low coverage with respect to the usual high coverage picture. The stability of the reaction intermediates is investigated from thermodynamic diagrams. At 353 K and a total pressure of 1 atm, water and hydroxyl surface species are expected to compete for adsorption on Pt(111).

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Section: Adsorption Thermodynamicsmentioning

confidence: 99%

Coverage-dependent thermodynamic analysis of the formation of water and hydrogen peroxide on a platinum model catalyst

Morais

Franco

Sautet

et al. 2015

Phys. Chem. Chem. Phys.

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“…Dm 0 ðTÞ ¼ DZPE þ DH vib þ DH rot þ DH tr À TðDS vib þ DS rot þ DS tr Þ is computed with the partition functions of each molecule using the standard formulas of statistical thermodynamics [30,31]. DZPE refers to zero point energy (due to the vibrations) between the molecules.…”

Section: Thermodynamic Contributionsmentioning

confidence: 99%

DFT study of furan adsorption over stable molybdenum sulfide catalyst under HDO conditions

Badawi

Cristol

Paul

et al. 2009

Comptes Rendus. Chimie

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“…23 Extended Hückel molecular orbital calculations using Au 25 and Au 32 clusters to model the Au͑111͒ and Au͑100͒ surfaces, respectively, show that the di-configuration is Ͼ0.30 eV more stable than the mode. 24 At variance, the density functional theory in the Perdue-Burke-Ernzerhof ͑PBE͒ form predicted a reverse stability ordering for di-͑binding energy E ad = 0.29 eV, see Sec.…”

Section: Introductionmentioning

confidence: 99%

Theoretical studies of the interactions of ethylene and formaldehyde with gold clusters

Kang

Chen

2009

The Journal of Chemical Physics

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We studied the adsorption of C(2)H(4) and CH(2)O on the gold clusters Au(n) (n = 1-5) in various adsorption modes using density functional theory PW91 functional. We found that the binding energies of pi-C(2)H(4) and pi and O-sigma modes of CH(2)O increase first and then decrease with the cluster size. Natural bonding orbital (NBO) analyses reveal that the donor-acceptor interaction plays an important role in these adsorption complexes and there is a nice linear relationship between the calculated binding energy and the stabilization energy estimated with second-order perturbation theory in the framework of NBO analysis. It is demonstrated that the bonding interaction between adsorbates and clusters follows the di-sigma > pi > O-sigma mode. However, due to adsorption induced structural deformation of adsorbates and clusters, the binding energies of different adsorption modes are comparable. It is shown that C(2)H(4) interacts more strongly with the clusters than CH(2)O does and that the previously assigned adsorption mode of C(2)H(4) on Au/MgO may not be the pi modes, but the C-sigma configuration.

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Theoretical insight of adsorption thermodynamics of multifunctional molecules on metal surfaces

Cited by 79 publications

References 35 publications

Coverage-dependent thermodynamic analysis of the formation of water and hydrogen peroxide on a platinum model catalyst

Coverage-dependent thermodynamic analysis of the formation of water and hydrogen peroxide on a platinum model catalyst

DFT study of furan adsorption over stable molybdenum sulfide catalyst under HDO conditions

Theoretical studies of the interactions of ethylene and formaldehyde with gold clusters

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