Zobrazeno 1 - 8
of 8
pro vyhledávání: '"Xue-Qian Huang"'
Autor:
Xue-Qian Huang, Xun-Lei Ding, Jian Wang, Ya-Ya Wang, Joseph Israel Gurti, Yan Chen, Meng-Meng Wang, Wei Li, Xin Wang
Activation of dinitrogen (N2) is the critical step in nitrogen reduction reaction (NRR) in ammonia synthesis. In this paper, reaction mechanisms of N2 activation on trimetallic clusters Mo2M (M=Li, Na, K, Mg, and Ca) and Mo3-xCax (x = 2-3) were syste
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0bb33d55a7f37aef26d7ac85671e88c2
https://doi.org/10.21203/rs.3.rs-1262399/v1
https://doi.org/10.21203/rs.3.rs-1262399/v1
Publikováno v:
ChemPhysChem. 23
Activation of N 2 on anionic trimetallic V 3- x Ta x C 4 - ( x = 0-3) clusters was theoretically studied with density functional theory. For all studied clusters, after adsorption of N 2 on one of the metal atoms (denoted as Site 1), N 2 transfers on
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::760c846792baa44f4623c7112d5ffaa8
https://doi.org/10.1002/cphc.202100771
https://doi.org/10.1002/cphc.202100771
Publikováno v:
Acta Physica Polonica A. 134:1163-1169
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::27d10f6f004c47e6990d1d3fc766dd06
https://doi.org/10.12693/aphyspola.134.1163
https://doi.org/10.12693/aphyspola.134.1163
Publikováno v:
Journal of Physics and Chemistry of Solids. 116:353-359
KCdCO3F is a newly synthesized promising ultraviolet nonlinear optical crystal, but its structure is disputed and its fundamental properties have not been well studied. Here our first-principles study indicates that the structure with the space group
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d8dae0df85abd413f4355082478a4435
https://doi.org/10.1016/j.jpcs.2018.02.011
https://doi.org/10.1016/j.jpcs.2018.02.011
Publikováno v:
Diamond and Related Materials. 82:50-55
Carbon is a versatile element having many allotropes with unique properties in the periodic table. In this work, we predicted a tetragonal carbon allotrope formed by five-membered carbon cages. We studied its electronic, vibrational, dielectric, elas
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d7efc6295c92b6b4ebb179eab2909f90
https://doi.org/10.1016/j.diamond.2017.12.017
https://doi.org/10.1016/j.diamond.2017.12.017
Publikováno v:
Materials Research Express. 5:035910
Silicon is a very important material in many technological fields. It also has a complicated phase diagram of scientific interest. Here we reported a new allotrope of silicon obtained from crystal structure prediction. We studied its electronic, vibr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::be47f5d4e8afb9352caae32bc792ec1d
https://doi.org/10.1088/2053-1591/aab572
https://doi.org/10.1088/2053-1591/aab572
Publikováno v:
Acta Physica Polonica: A; Dec2018, Vol. 134 Issue 6, p1163-1169, 7p
Publikováno v:
Materials Research Express; Mar2018, Vol. 5 Issue 3, p1-1, 1p