Výsledky vyhledávání - "Urslaan K. Chohan"

Magnetocrystalline effects on the subsurface hydrogen diffusion in γ-Fe(0 0 1)

Autor: Enrique Jimenez-Melero, Sven P. K. Koehler, Urslaan K. Chohan

Publikováno v: Chohan, U K, Jimenez-Melero, E & Koehler, S P K 2018, ' Magnetocrystalline effects on the subsurface hydrogen diffusion in gamma-Fe (001) ', Computational Materials Science, vol. 153, pp. 57–63 . https://doi.org/10.1016/j.commatsci.2018.06.025

The effect of magnetism on hydrogen adsorption and subsurface diffusion through face-centred cubic (fcc) γ-Fe(0 0 1) was investigated using spin-polarised density functional theory (s-DFT). The non-magnetic (NM), ferromagnetic (FM), and antiferromag

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2df627567f2a2a30226787ec5e33a26b
https://doi.org/10.1016/j.commatsci.2018.06.025

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Adsorption site, orientation and alignment of NO adsorbed on Au(100) using 3D-velocity map imaging, X-ray photoelectron spectroscopy and density functional theory

Autor: Saada Abujarada, Alex S. Walton, Urslaan K. Chohan, Andrew G. Thomas, Sven P. K. Koehler

Publikováno v: Abujarada, S, Walton, A, Thomas, A, Chohan, U & Koehler, S 2019, ' Adsorption Site, Orientation and Alignment of NO Adsorbed on Au(100) using 3D-Velocity Map Imaging, X-ray Photoelectron Spectroscopy and Density Functional Theory ', Phys. Chem. Chem. Phys., vol. 21 . https://doi.org/10.1039/C9CP01963D

Nitric oxide adsorption on a Au(100) single crystal has been investigated to identify the type of adsorption, the adsorption site, and the orientation and alignment of the adsorbed NO relative to the surface. This was done using a combination of 3D-s

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c03f70486c5be21a07dba13eb06d7b62
https://serwiss.bib.hs-hannover.de/files/2268/abujarada_etal2019-no_adsorbed_on_au100.pdf

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Diffusion of hydrogen into and through γ-iron by density functional theory

Autor: Enrique Jimenez-Melero, Urslaan K. Chohan, Sven P. K. Koehler

Publikováno v: Chohan, U, Koehler, S & Jimenez-Melero, E 2018, ' Diffusion of Hydrogen into and through γ-Iron by Density Functional Theory ', Surface Science, vol. 672–673, pp. 56–61 . https://doi.org/10.1016/j.susc.2018.02.001

This study is concerned with the early stages of hydrogen embrittlement on an atomistic scale. We employed density functional theory to investigate hydrogen diffusion through the (100), (110) and (111) surfaces of γ-Fe. The preferred adsorption site

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0b1b26f5a79b5ce0aa709c533d323205
https://e-space.mmu.ac.uk/620238/

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Incipient FeO(1 1 1) monolayer formation during O-adsorption on Fe(1 1 0) surface

Autor: Enrique Jimenez-Melero, Sven P. K. Koehler, Urslaan K. Chohan

Publikováno v: Chohan, U, Koehler, S & Jimenez-Melero, E 2017, ' Incipient FeO(111) monolayer formation during O-adsorption on Fe(110) surface ', Computational Materials Science, vol. 134, pp. 109–115 . https://doi.org/10.1016/j.commatsci.2017.03.033

The adsorption of O atoms on the Fe(1 1 0) surface has been investigated by density functional theory for increasing degrees of oxygen coverage from 0.25 to 1 monolayer, to follow the evolution of the Osingle bondFe(1 1 0) system into an FeO(1 1 1)-l

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::70c46aa7834f427cbf5d9d31531f90d1
https://serwiss.bib.hs-hannover.de/frontdoor/index/index/docId/2273

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Surface atomic relaxation and magnetism on hydrogen-adsorbed Fe(110) surfaces from first principles

Autor: Sven P. K. Koehler, Urslaan K. Chohan, Enrique Jimenez-Melero

Publikováno v: Chohan, U, Jimenez-Melero, E & Koehler, S 2016, ' Surface atomic relaxation and magnetism on hydrogen-adsorbed Fe(110) surfaces from first principles ', Applied Surface Science, vol. 387, pp. 385–392 . https://doi.org/10.1016/j.apsusc.2016.06.027

We have computed adsorption energies, vibrational frequencies, surface relaxation and buckling for hydrogen adsorbed on a body-centred-cubic Fe(110) surface as a function of the degree of H coverage. This adsorption system is important in a variety o

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0eabebcd698580a3783ebca3a73fadd9
https://serwiss.bib.hs-hannover.de/files/2274/ChohanKoehlerMeleroApplSurfScifinal_4.pdf

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Photodesorption of NO from Au(100) using 3D surface-velocity map imaging

Autor: Urslaan K. Chohan, Sven P. K. Koehler, Saada Abujarada, Huda S. AlSalem, Gemma L Draper

Publikováno v: Abujarada, S, Alsalem, H, Chohan, U, Draper, G & Koehler, S 2016, ' Photodesorption of NO from Au(100) using 3D surface-velocity map imaging ', The Journal of chemical physics, vol. 145, no. 18, pp. 184201-1 . https://doi.org/10.1063/1.4967248

We measured the fully resolved 3-dimensional velocity distributions of nitric oxide photodesorbed from a gold single crystal. These experiments combine time-of-flight measurements and the velocity map imaging technique to yield velocity distributions

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::65e5d68ff23eea135450ebcb164dfd90
https://doi.org/10.1063/1.4967248

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