Zobrazeno 1 - 10
of 31
pro vyhledávání: '"Ming-Qiu Tan"'
Autor:
Ming-Qiu Tan, Tariq Usman
Publikováno v:
International Journal of Hydrogen Energy. 45:30622-30633
First-Principles study based on Density functional theory (DFT) calculations are employed to investigate the dissociative mechanism of H2S adsorption and its dissociation on perfect, and sulfur covered Ni(110) surface. On both surfaces, we probe the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e3bddf1fd280760d40703f9405a5b1e9
https://doi.org/10.1016/j.ijhydene.2020.08.132
https://doi.org/10.1016/j.ijhydene.2020.08.132
Autor:
Ming-Qiu Tan, Tariq Usman
Publikováno v:
Adsorption. 24:563-574
First-principle study based on density functional theory are used to scrutinize the mechanism of H2S adsorption and dissociation over Rh(110) surface. For adsorption mechanisms, we probe the most favorite sites of H2S monomers over Rh(110) surface. I
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::484ce87d5fb9cddba668ba939ef8f643
https://doi.org/10.1007/s10450-018-9963-0
https://doi.org/10.1007/s10450-018-9963-0
Publikováno v:
Applied Surface Science. 425:367-376
The adsorption and dissociation of H2S on Rh(100) surface have been investigated using self-consistent periodic density functional theory. The adsorption mechanisms on Rh(100) surface of H2S, HS, H and S were examined. It is found that H2S is weakly
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::134bab983a9f6668883929ca2a70488e
https://doi.org/10.1016/j.apsusc.2017.06.222
https://doi.org/10.1016/j.apsusc.2017.06.222
Publikováno v:
Journal of Superconductivity and Novel Magnetism. 31:1707-1714
In this paper, we performed a density functional theory calculation study on the newly discovered superconductor Re6Hf containing anti-symmetric spin-orbit coupling (ASOC) properties. The calculated densities of electronic states demonstrate that the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::eb4003b4cfc7247ea97055afb86ee296
https://doi.org/10.1007/s10948-017-4408-7
https://doi.org/10.1007/s10948-017-4408-7
Publikováno v:
Journal of Superconductivity and Novel Magnetism. 31:995-1003
In this article the electronic structure and de Haas-van Alphen effect of LaNiC2 have been calculated by using the first-principle calculations. The antisymmetric spin-orbit coupling effect causes splitting estimated to be 62.9 and 27.5 meV in the tw
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e2d416a82e28bac3719022d2523bf97b
https://doi.org/10.1007/s10948-017-4288-x
https://doi.org/10.1007/s10948-017-4288-x
Publikováno v:
ChemPhysChem. 16:3937-3948
The adsorption and diffusion of oxygen on Ru(0001) surfaces as a function of coverage are systematically investigated by using density functional theory. A high incorporation barrier of low-coverage adsorbed oxygen into the subsurface is discovered.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::441116f2b9feaaf3d1207a2b38f9b0df
https://doi.org/10.1002/cphc.201500681
https://doi.org/10.1002/cphc.201500681
Publikováno v:
Computational Materials Science. 101:47-55
The dissociative adsorption of H2S on perfect and S-covered Mo(1 1 0) surfaces have been studied using density functional theory. Adsorption mechanisms of H2S, SH, S and H on both surfaces were analyzed and all possible potential energy profiles of H
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::55fb69ae6840adc77bef4be14adae827
https://doi.org/10.1016/j.commatsci.2015.01.003
https://doi.org/10.1016/j.commatsci.2015.01.003
Publikováno v:
Applied Surface Science. 328:641-648
The adsorption of CO on the Nb(1 1 0) surface has been studied by using the density-functional theory with total-energy calculations. In addition to the adsorption geometries, the vibrational properties, surface electronic structures, and dissociatio
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::be12913a7d11bf5b0ed9ea141ef1979d
https://doi.org/10.1016/j.apsusc.2014.12.088
https://doi.org/10.1016/j.apsusc.2014.12.088
Publikováno v:
Applied Surface Science. 292:328-335
Density-functional theory calculations had been used to investigate the adsorption and dissociation of H2S on Mo(1 0 0) surface. Adsorption mechanisms of H2S, HS, S and H on the Mo(1 0 0) surface were analyzed. H2S was found to be adsorbed at bridge,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::79e6460592dc0c7cc3515b485fbf5350
https://doi.org/10.1016/j.apsusc.2013.11.140
https://doi.org/10.1016/j.apsusc.2013.11.140
Publikováno v:
Solid State Communications. 172:41-48
In this paper the density-functional theory calculations are performed on the newly discovered superconductor (Ca3Al2O5−x)(Fe2As2). Within the LSDA approach, the total-energy calculations show that the ground state is in striped anti-ferromagnetic
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::97a329ff276f143562d66d9a44ae1e39
https://doi.org/10.1016/j.ssc.2013.08.014
https://doi.org/10.1016/j.ssc.2013.08.014