Zobrazeno 1 - 10
of 20
pro vyhledávání: '"Jin-Rong Huo"'
Autor:
Panpan Gao, Han-Yue Zhao, Xiao-Xu Wang, Yanjing Su, Jin-Rong Huo, Ping Qian, Nan-Xian Chen, Lu Li, Qing Liu
Publikováno v:
Progress in Natural Science: Materials International, Vol 29, Iss 5, Pp 525-532 (2019)
Ag@ZnS nanoparticles display enhanced photocatalytic efficiency and good photoelectric properties compared to their single-component counterparts in the process of forming a core-shell structure using an Ag cluster as the inner core of a ZnS outer sh
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::69a4bd3bb7c63171e583e3b65ade6ab3
http://www.sciencedirect.com/science/article/pii/S1002007118308359
http://www.sciencedirect.com/science/article/pii/S1002007118308359
Publikováno v:
Rare Metals. 39:1165-1173
The structure stability and electronic and optical properties of a series of Au@ZnS core–shell nanocomposites with different sizes were investigated theoretically by first-principle calculation based on density functional theory (DFT). A series of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2f11ce3b7820c96bbcc76de55936fc86
https://doi.org/10.1007/s12598-019-01298-z
https://doi.org/10.1007/s12598-019-01298-z
Publikováno v:
Journal of Molecular Modeling. 27
In this paper, the reaction process of N2 convert to NH3 catalyzed by Ag (111) surface was obtained through the construction of Ag (111) surface and computational simulation. The charge transfer in the reaction process and the change of N≡N bond le
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6ab7475b34acf6f14526ea84be8289ab
https://doi.org/10.1007/s00894-020-04628-6
https://doi.org/10.1007/s00894-020-04628-6
Autor:
Panpan Gao, Yanzhou Wang, Alex A. Volinsky, Jin-Rong Huo, Xiao-Xu Wang, Yajing Zhang, Lu Li, Yanjing Su, Ping Qian
Publikováno v:
Physical Chemistry Chemical Physics. 20:14545-14556
The pursuit of catalysts to promote effective water oxidization to produce oxygen has become a research subject of high priority for water splitting. Here, first-principles calculations are employed to study the water-splitting oxygen evolution react
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5f8396876b0ba59cd099aa161f6eb5bc
https://doi.org/10.1039/c8cp00784e
https://doi.org/10.1039/c8cp00784e
Publikováno v:
Scientific Reports, Vol 7, Iss 1, Pp 1-11 (2017)
The magnetic transition-metal (TM) @ oxide nanoparticles have been of great interest due to their wide range of applications, from medical sensors in magnetic resonance imaging to photo-catalysis. Although several studies on small clusters of TM@oxid
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c0cf8a5168ce921ab1e4ceaea45a514e
http://link.springer.com/article/10.1038/s41598-017-16532-w
http://link.springer.com/article/10.1038/s41598-017-16532-w
Publikováno v:
Modern Physics Letters B. 35:2150143
In this paper, the first-principles calculation methods are used to obtain the generalized stacking fault (GSF) energy of Al and Al alloy surface structures. At the same time, after obtaining the atomic pair potential, GSF energy is calculated by the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7de53a641fe1aa588db9c6b006839826
https://doi.org/10.1142/s0217984921501438
https://doi.org/10.1142/s0217984921501438
Publikováno v:
Journal of Solid State Chemistry. 244:181-186
Ag@ZnO core-shell nanoparticles of around 72 atoms have been investigated by the density functional theory, revealing proving for the first time that the core-shell structure exhibits a shrinkage phenomenon from outer shell in agreement with the othe
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a7c076846b3f0a00b907c2dbe3b1ad0b
https://doi.org/10.1016/j.jssc.2016.09.030
https://doi.org/10.1016/j.jssc.2016.09.030
Publikováno v:
Journal of Solid State Chemistry. 244:175-180
Ag/ZnO interfaces have been investigated for both of Zn-termination and O-termination by the first principle based on density functional theory. Our calculations demonstrate that the Ag atoms go inward from the Ag/ZnO interface, and the Zn and O atom
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2e631f2fbf71140a6a30aa219ed22bab
https://doi.org/10.1016/j.jssc.2016.09.016
https://doi.org/10.1016/j.jssc.2016.09.016
Publikováno v:
Journal of Solid State Chemistry. 237:174-182
The magnetic moment, lattice parameter and atom fraction coordinates for Ce 3 Co 29 Si 4 B 10 are calculated by the first-principles GGA+U method, and the results indicate that the calculated and experimental values are basically accordant when U =2.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::36731511e378a44af314e5cdb3e1cfc0
https://doi.org/10.1016/j.jssc.2016.02.013
https://doi.org/10.1016/j.jssc.2016.02.013
Publikováno v:
Intermetallics. 126:106931
In this paper, by means of the lattice inversion method, we obtain the pseudoatomic potentials of Al-based binary solid solutions (NiAl, FeAl, and CoAl). A linear relationship between the site occupation disorder degree θ and the temperature T of th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5982c937fb8496248af0ab2676d91db3
https://doi.org/10.1016/j.intermet.2020.106931
https://doi.org/10.1016/j.intermet.2020.106931