Zobrazeno 1 - 10
of 15
pro vyhledávání: '"Renquan Li"'
Publikováno v:
Batteries, Vol 9, Iss 6, p 315 (2023)
The stability, mechanical and electronic properties of a BC2N monolayer and its potential use as an anode material for Li-ion batteries were explored using the density functional theory calculation. The proposed BC2N monolayer shows good thermal and
Externí odkaz:
https://doaj.org/article/d2256b5fabb54fd9a2d45319befd7271
Publikováno v:
Materials Research Express, Vol 10, Iss 8, p 085007 (2023)
We conducted a thorough analysis to assess the suitability of a T-graphene-like BC _2 N monolayer as an electrode material for sodium-ion batteries (NIBs) and potassium-ion batteries (KIBs) using first-principles calculations. Our investigation demon
Externí odkaz:
https://doaj.org/article/3b6d6f8b112b4efa928ad37af4ffd3b0
Publikováno v:
Batteries; Volume 9; Issue 6; Pages: 315
The stability, mechanical and electronic properties of a BC2N monolayer and its potential use as an anode material for Li-ion batteries were explored using the density functional theory calculation. The proposed BC2N monolayer shows good thermal and
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=multidiscipl::97a9739afcb8a98ced990371c46d3a73
Publikováno v:
Journal of Materials Research.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b81001fe1e1fcd812e3733cf208bf810
https://doi.org/10.1557/s43578-023-01025-6
https://doi.org/10.1557/s43578-023-01025-6
Publikováno v:
Physical Review B. 106
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e5795abf6e86e3234ca68a441059b7cb
https://doi.org/10.1103/physrevb.106.075402
https://doi.org/10.1103/physrevb.106.075402
Publikováno v:
Applied Surface Science. 487:510-518
The H2 dissociation and subsequent atomic H diffusion on the oxide Mg(0001) surface have been investigated using density functional theory calculations. Our calculation indicates that at low oxygen coverages the H2 dissociation is the rate-limiting s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::23d830fe5ec9093cd02520d26b6fd2c7
https://doi.org/10.1016/j.apsusc.2019.05.021
https://doi.org/10.1016/j.apsusc.2019.05.021
Publikováno v:
The Journal of Physical Chemistry C. 122:4241-4249
The decomposition mechanism of zinc ammine borohydride ([Zn(NH3)2][BH4]2) has been studied by density functional theory calculation. The release of B2H6 and BH3 is predicted to be kinetically and/o...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4cc2c6c29f728a7f17bea4ac6ea76dfd
https://doi.org/10.1021/acs.jpcc.8b00455
https://doi.org/10.1021/acs.jpcc.8b00455
Publikováno v:
International Journal of Hydrogen Energy. 43:2823-2830
From ab initio density functional theory (DFT) calculations, the structural stability and hydrogen adsorption capacity of transition metal (TM, TM = Sc, Ti, V, Cr, Mn) decorated covalent triazine-based framework (CTF) are discussed. It is found that
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0d9ec6ebaa399be5ea82f9ac69c3b137
https://doi.org/10.1016/j.ijhydene.2017.12.068
https://doi.org/10.1016/j.ijhydene.2017.12.068
Publikováno v:
International Journal of Hydrogen Energy. 42:24861-24867
The decomposition mechanisms of [Li(NH 3 )][BH 4 ], [Al(NH 3 ) 6 ][BH 4 ] 3 and [Al(NH 3 ) 6 ][Li 2 (BH 4 ) 5 ] were investigated using Density functional theory (DFT) calculation. The calculated results show that [Li(NH 3 )][BH 4 ] has low NH 3 vaca
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::643e95a4e1f6349f2c77d99b2d19fa6b
https://doi.org/10.1016/j.ijhydene.2017.08.100
https://doi.org/10.1016/j.ijhydene.2017.08.100
Publikováno v:
Computational Materials Science. 134:84-92
The structural, electronic and optical properties of hybrid triazine-based graphitic carbon nitride (C 3 N 4 ) and molybdenum disulfide (MoS 2 ) without and with Li/Mg intercalation are investigated using hybrid density functional theory. Our calcula
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7e36a4f7c01fcce93472a64e61ff79a1
https://doi.org/10.1016/j.commatsci.2017.03.030
https://doi.org/10.1016/j.commatsci.2017.03.030