Zobrazeno 1 - 10
of 129
pro vyhledávání: '"Alducin, Maite"'
Using ab initio molecular dynamics (AIMD) simulations, based on density functional theory that also accounts for van der Waals interactions, we study the oxidation of gas phase CO on MoSe$_2$ with a Se vacancy and oxygen coverage of 0.125~ML. In the
Externí odkaz:
http://arxiv.org/abs/2409.14362
Plasmonic catalysis is a rapidly growing field of research, both from experimental and computational perspectives. Experimental observations demonstrate an enhanced dissociation rate for molecules in the presence of plasmonic nanoparticles under low-
Externí odkaz:
http://arxiv.org/abs/2406.03850
Autor:
Galparsoro, Oihana, Pétuya, Rémi, Busnengo, Fabio, Juaristi, Joseba Iñaki, Crespos, Cédric, Alducin, Maite, Larregaray, Pascal
Publikováno v:
Phys. Chem. Chem. Phys., 2016,18, 31378-31383
Using molecular dynamics simulations, we predict that the inclusion of nonadiabatic electronic excitations influences the dynamics of preadsorbed hydrogen abstraction from the W(110) surface by hydrogen scattering. The hot-atom recombination, which i
Externí odkaz:
http://arxiv.org/abs/2402.05743
The photo-induced desorption and oxidation of CO on Ru(0001) is simulated using ab initio molecular dynamics with electronic friction that accounts for the non-equilibrated excited electrons and phonons. Different (O,CO) coverages are considered, the
Externí odkaz:
http://arxiv.org/abs/2305.05298
Publikováno v:
Physycal Review B 108, 045409 (2023)
Using many-body perturbation theory and density functional perturbation theory, we study the vibrational spectra of the internal stretch (IS) mode of CO on Pd(111) for the bridge and hollow adsorption structures that are experimentally identified at
Externí odkaz:
http://arxiv.org/abs/2304.10845
Publikováno v:
Physical Review B,107, L121404 (2023)
In time-resolved pump-probe vibrational spectroscopy the internal stretch mode of polar molecules is utilized as a key observable to characterize the ultrafast dynamics of adsorbates on surfaces. The adsorbates non-adiabatic intermode couplings are t
Externí odkaz:
http://arxiv.org/abs/2211.12192
Publikováno v:
Phys. Rev. B 105, 035404 (2022)
Two dimensional transition metal dichalcogenides appear as good candidates for gas sensing and catalysis. Here, by means of density functional theory, we characterize the adsorption and dissociation of selected diatomic molecules (CO, H$_2$, O$_2$, a
Externí odkaz:
http://arxiv.org/abs/2110.06569
Despite the great success of density functional theory in describing materials, there are still a few examples where current exchange-correlation functionals fail. We add another example to this list that drives further development of functionals. We
Externí odkaz:
http://arxiv.org/abs/2109.11833
Publikováno v:
J. Phys. Chem. C 2021
Using density functional theory and an exchange-correlationfunctional that includes the van der Waals interaction, we study the coadsorption of CO on Ru(0001) saturated with 0.5 ML of oxygen. Different coexisting CO coverages are considered that are
Externí odkaz:
http://arxiv.org/abs/2106.04234
Autor:
Huang, Meng, Zhou, Xueyao, Zhang, Yaolong, Zhou, Linsen, Alducin, Maite, Jiang, Bin, Guo, Hua
Publikováno v:
Phys. Rev. B 100, 201407 (2019)
A high-dimensional potential energy surface (PES) for CO interaction with the Au(111) surface is developed using a machine-learning algorithm. Including both molecular and surface coordinates, this PES enables the simulation of the recent experiment
Externí odkaz:
http://arxiv.org/abs/1905.07534