Energy transfers in a weakly coupled gas-surface system: The scattering of CO from MgO(001)

Autor: Gernot Füchsel, Jean Christophe Tremblay, Kai Töpfer

Publikováno v: Surface Science
Surface Science, Elsevier, 2021, 706, pp.121767. ⟨10.1016/j.susc.2020.121767⟩

This work reports on quasi-classical dynamics simulations of the non-reactive scattering of CO from a prototypical cubic ionic surface. We shed light on the role of the incidence energy, the initial ro-vibrational state of impinging CO, and the effec

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::755ab7e1e85a90ac094ff92fc6fee722
https://hal.archives-ouvertes.fr/hal-03331151

Reactive and nonreactive scattering of HCl from Au(111): An Ab initio molecular dynamics study

Autor: J. Iñaki Juaristi, Geert-Jan Kroes, Hua Guo, Bin Jiang, Gernot Füchsel, Maite Alducin, Xueyao Zhou

Publikováno v: Digital.CSIC. Repositorio Institucional del CSIC
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The Journal of Physical Chemistry. C, Nanomaterials and Interfaces
The Journal of Physical Chemistry C, 123(4), 2287-2299

The HCl + Au(111) system has recently become a benchmark for highly activated dissociative chemisorption, which presumably is strongly affected by electron–hole pair excitation. Previous dynamics calculations, which were based on density functional

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d6ed54dcd4e89b546ccb650e0209a911
http://hdl.handle.net/10261/178590

Transferability of the Specific Reaction Parameter Density Functional for H

Autor: Elham Nour, Ghassemi, Egidius W F, Smeets, Mark F, Somers, Geert-Jan, Kroes, Irene M N, Groot, Ludo B F, Juurlink, Gernot, Füchsel

Publikováno v: The Journal of Physical Chemistry. C, Nanomaterials and Interfaces

The accurate description of heterogeneously catalyzed reactions may require chemically accurate evaluation of barriers for reactions of molecules at the edges of metal nanoparticles. It was recently shown that a semiempirical density functional descr

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::d72ab89013acad7f608363f4f83088d6
https://pubmed.ncbi.nlm.nih.gov/30792827

Hydrogen adsorption and desorption from Cu(111) and Cu(211)

Autor: Kun Cao, Aart W. Kleyn, Ludo B. F. Juurlink, Gernot Füchsel

Publikováno v: Physical chemistry chemical physics : PCCP. 20(35)

We present a combined experimental–theoretical study on structural and coverage dependences of the adsorption and desorption of molecular hydrogen on atomically flat Cu(111) and highly stepped Cu(211) surfaces. For molecules with identical incident

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8bd665a615a8d4842bf7cc12b6eb1aad
https://pubmed.ncbi.nlm.nih.gov/30140805

On the Role of Electronic Friction for Dissociative Adsorption and Scattering of Hydrogen Molecules at a Ru(0001) Surface

Autor: Gernot Füchsel, Peter Saalfrank, Selina Schimka

Publikováno v: The Journal of Physical Chemistry A. 117:8761-8769

The role of electronic friction and, more generally, of nonadiabatic effects during dynamical processes at the gas/metal surface interface is still a matter of discussion. In particular, it is not clear if electronic nonadiabaticity has an effect und

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cbd2627d9059e9ebf090b2b13228e43f
https://doi.org/10.1021/jp403860p