Search Results - "Busnengo, H F"

Electronic friction dominates hydrogen hot-atom relaxation on Pd(100) by Blanco-Rey, M, Juaristi, J I, Díez Muiño, R, Busnengo, H F, Kroes, G J, Alducin, M

“…We study the dynamics of transient hot H atoms on Pd(100) that originated from dissociative adsorption of H2. The methodology developed here, denoted AIMDEF,…”
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Towards bond selective chemistry from first principles: methane on metal surfaces by Shen, X J, Lozano, A, Dong, W, Busnengo, H F, Yan, X H

“…Controlling bond-selective chemical reactivity is of great importance and has a broad range of applications. Here, we present a molecular dynamics study of…”
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Chain-Length and Temperature Dependence of Self-Assembled Monolayers of Alkylthiolates on Au(111) and Ag(111) Surfaces by Wang, Y, Solano Canchaya, J. G, Dong, W, Alcamí, M, Busnengo, H. F, Martín, F

“…We present a molecular dynamics (MD) study on the structure of self-assembled monolayers (SAMs) of alkylthiolates on various metal surfaces, with especial…”
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DFT Study of Dissociative Adsorption of Hydrogen Sulfide on Cu(111) and Au(111) by Abufager, P. N, Lustemberg, P. G, Crespos, C, Busnengo, H. F

“…Density functional theory (DFT) is used to investigate the reaction pathways for H2S adsorption on Au(111) and Cu(111) at low coverage as well as the full…”
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Trapping, molecular adsorption, and precursors for nonactivated chemisorption by BUSNENGO, H. F, DONG, W, SALIN, A

“…Many fundamental questions are still unanswered regarding the very existence of precursor states and the microscopic mechanism of its population in the case of…”
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Commensurate Solid–Solid Phase Transitions in Self-Assembled Monolayers of Alkylthiolates Lying on Metal Surfaces by Wang, Y, Solano-Canchaya, J. G, Alcamí, M, Busnengo, H. F, Martín, F

“…A temperature-induced commensurate solid–solid phase transition in self-assembled monolayers (SAMs) of alkylthiolates lying on Pt(111) is predicted from…”
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The Reaction Pathways for HSCH3 Adsorption on Au(111):  A Density Functional Theory Study by Lustemberg, P. G, Martiarena, M. L, Martínez, A. E, Busnengo, H. F

“…Density functional theory was used to investigate the reaction pathways for HSCH3 adsorption on Au(111) at low coverage. A molecular adsorbed state was found…”
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Site-Specific Product Selectivity of Stepped Pt Surfaces for Methane Dehydrogenation by Torio, M. E, Busnengo, H. F

“…Through density functional theory (DFT) calculations, we show that, in contrast to terrace sites of Pt(211) and Pt(111), on steplike sites of Pt(211) and…”
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Classical dynamics study of atomic oxygen sticking on the β-cristobalite (1 0 0) surface by Arasa, C., Busnengo, H.F., Salin, A., Sayós, R.

“…The sticking of oxygen atoms with collision energies in the range 0.1–1 eV on a clean (1 0 0) β-cristobalite surface with surface temperatures between 300–1100…”
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Modified Shepard interpolation method applied to trapping mediated adsorption dynamics by Abufager, P N, Crespos, C, Busnengo, H F

“…The modified Shepard (MS) interpolation method is applied to H(2)/Pd(111) to investigate its performance for a system for which dissociative adsorption takes…”
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Role of electron-hole pair excitations in the dissociative adsorption of diatomic molecules on metal surfaces by Juaristi, J I, Alducin, M, Muiño, R Díez, Busnengo, H F, Salin, A

“…We quantitatively evaluate the contribution of electron-hole pair excitations to the reactive dynamics of H2 on Cu(110) and N2 on W(110), including the six…”
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Dissociative adsorption of N2 on W(110) : Theoretical study of the dependence on the incidence angle by ALDUCIN, M, DIEZ MUINO, R, BUSNENGO, H. F, SALIN, A

“…The dissociative adsorption of N2 on W(110) is studied using classical dynamics on a six-dimensional potential energy surface obtained from density functional…”
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Dissociative Sticking Probability of Methane on Pt(110)-(2×1) by Peludhero, I. F, Gutiérrez-González, A, Dong, W, Beck, R. D, Busnengo, H. F

“…In this work, we revisit the dissociative sticking of methane on Pt(110)-(2×1) using quasi-classical trajectory (QCT) calculations and supersonic molecular…”
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Cutting a chemical bond with demon's scissors: Mode- and bond-selective reactivity of methane on metal surfaces by Lozano, A., Shen, X.J., Moiraghi, R., Dong, W., Busnengo, H.F.

“…In this paper we discuss several aspects of methane reactive sticking on Pt(111) in the light of supersonic molecular beam experiments (including…”
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Insights into the Nature of Formate Species in the Decomposition and Reaction of Methanol over Cerium Oxide Surfaces: A Combined Infrared Spectroscopy and Density Functional Theory Study by Lustemberg, P. G, Bosco, M. V, Bonivardi, A, Busnengo, H. F, Ganduglia-Pirovano, M. V

“…Formation of formate species on oxide surfaces plays a role in reactions for hydrogen production such as the water–gas shift and the steam-reforming of…”
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Site Selective Detection of Methane Dissociation on Stepped Pt Surfaces by Gutiérrez-González, A., Torio, M. E., Busnengo, H. F., Beck, R. D.

“…We report a combined experimental and theoretical study comparing methane dissociation on three different platinum surfaces Pt(111), Pt(211), and Pt(110)-(1 ×…”
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Chemically Accurate Simulation of a Prototypical Surface Reaction: H₂ Dissociation on Cu(111) by Díaz, C, Pijper, E, Olsen, R.A, Busnengo, H.F, Auerbach, D.J, Kroes, G.J

“…Methods for accurately computing the interaction of molecules with metal surfaces are critical to understanding and thereby improving heterogeneous catalysis…”
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Thickness-Dependent Reactivity of O2 on Cu Layers Grown on Ru(0001) Surfaces by Ramos, M, Díaz, C, Martínez, A. E, Martín, F, Busnengo, H. F

“…The reaction of diatomic molecules on bimetallic surfaces, formed by one to few monolayers of a metal adsorbed on a different metal substrate, is relevant to…”
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Dissociative Adsorption of H2 on PtRu Bimetallic Surfaces by Ramos, M, Martínez, A. E, Busnengo, H. F

“…We present a theoretical study of the dissociative adsorption of molecular hydrogen on PtRu bimetallic surfaces based on density functional theory (DFT)…”
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Scattering of Atomic Hydrogen Off a H‑Covered W(110) Surface: Hot-Atom versus Eley–Rideal Abstraction Dynamics by Pétuya, R, Larrégaray, P, Crespos, C, Aurel, P, Busnengo, H. F, Martínez, A. E

“…Normal incidence scattering of hydrogen atoms off a H-covered tungsten W(110) surface is simulated via quasiclassical trajectories. A density functional theory…”
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