Matches in SemOpenAlex for { <https://semopenalex.org/work/W2891660434> ?p ?o ?g. }
- W2891660434 endingPage "246" @default.
- W2891660434 startingPage "238" @default.
- W2891660434 abstract "Two-dimensional (2D) MXenes are attracting increasing interest as electrode materials for lithium ion batteries (LIBs), because lithium ions can diffuse in a 2D lattice surface. The electronic structure, electron and ion motion dynamics, and structural stability upon lithiation and delithiation on the bare, H-, O-, and OH-terminated Mo3N2 MXene were intensively investigated using the DFT method. The theoretical results revealed that Mo3N2 and Mo3N2O2 have excellent absorption and stability for lithium-ion storage. There is no band gap at the traditional Fermi level (0/eV) at any configuration, which means it has excellent electronic conductivity. The extended orbital could enhance the exchange interaction between Mo 4d and N 2p for terminated atoms, leading to an asymmetric charge distribution in MoN and MoT (T = H, O and OH) bonds. The adsorption of Li ions on Mo3N2O2 layers indicates that the O-terminated moiety can obviously improve the diffusion of Li ions. The stability was studied by ab initio molecular dynamics (AIMD) simulation at a series of temperatures. The lithium ions have a gradual evolution of thermal motions with increasing temperature. These results suggest that Mo3N2 and Mo3N2O2 can be a promising electrode material for lithium-ion batteries in terms of Mo3N2O2 specific capacity, diffusion dynamics, and structural stability." @default.
- W2891660434 created "2018-09-27" @default.
- W2891660434 creator A5058971724 @default.
- W2891660434 creator A5078551946 @default.
- W2891660434 creator A5081821132 @default.
- W2891660434 creator A5088366112 @default.
- W2891660434 date "2018-11-01" @default.
- W2891660434 modified "2023-09-27" @default.
- W2891660434 title "Theoretical prediction of the structural, electronic, mobility, and dynamic properties of Mo3N2T2 (T = H, O and OH) with Li adsorption feature" @default.
- W2891660434 cites W1784263311 @default.
- W2891660434 cites W1850204827 @default.
- W2891660434 cites W1974008195 @default.
- W2891660434 cites W1981368803 @default.
- W2891660434 cites W1981563427 @default.
- W2891660434 cites W1982027827 @default.
- W2891660434 cites W1986731219 @default.
- W2891660434 cites W1992396923 @default.
- W2891660434 cites W2037863567 @default.
- W2891660434 cites W2044591029 @default.
- W2891660434 cites W2054021102 @default.
- W2891660434 cites W2092157292 @default.
- W2891660434 cites W2103982057 @default.
- W2891660434 cites W2160112866 @default.
- W2891660434 cites W2168673268 @default.
- W2891660434 cites W2188079721 @default.
- W2891660434 cites W2283760477 @default.
- W2891660434 cites W2285838863 @default.
- W2891660434 cites W2289493444 @default.
- W2891660434 cites W2297490080 @default.
- W2891660434 cites W2297768899 @default.
- W2891660434 cites W2314689184 @default.
- W2891660434 cites W2324008779 @default.
- W2891660434 cites W2327628621 @default.
- W2891660434 cites W2328699841 @default.
- W2891660434 cites W2338599487 @default.
- W2891660434 cites W2341276484 @default.
- W2891660434 cites W2358455127 @default.
- W2891660434 cites W2415684550 @default.
- W2891660434 cites W2465189617 @default.
- W2891660434 cites W2495006688 @default.
- W2891660434 cites W2532469520 @default.
- W2891660434 cites W2552967902 @default.
- W2891660434 cites W2555914527 @default.
- W2891660434 cites W2562181270 @default.
- W2891660434 cites W2565052313 @default.
- W2891660434 cites W2567745496 @default.
- W2891660434 cites W2596249115 @default.
- W2891660434 cites W2609133944 @default.
- W2891660434 cites W2616835469 @default.
- W2891660434 cites W2624191079 @default.
- W2891660434 cites W2735275593 @default.
- W2891660434 cites W2744507271 @default.
- W2891660434 cites W2753113085 @default.
- W2891660434 cites W2754228380 @default.
- W2891660434 cites W2754414095 @default.
- W2891660434 cites W2768051748 @default.
- W2891660434 cites W2783660044 @default.
- W2891660434 cites W2796282060 @default.
- W2891660434 cites W3100361524 @default.
- W2891660434 cites W2592649192 @default.
- W2891660434 doi "https://doi.org/10.1016/j.ssi.2018.08.014" @default.
- W2891660434 hasPublicationYear "2018" @default.
- W2891660434 type Work @default.
- W2891660434 sameAs 2891660434 @default.
- W2891660434 citedByCount "6" @default.
- W2891660434 countsByYear W28916604342019 @default.
- W2891660434 countsByYear W28916604342020 @default.
- W2891660434 countsByYear W28916604342021 @default.
- W2891660434 countsByYear W28916604342022 @default.
- W2891660434 countsByYear W28916604342023 @default.
- W2891660434 crossrefType "journal-article" @default.
- W2891660434 hasAuthorship W2891660434A5058971724 @default.
- W2891660434 hasAuthorship W2891660434A5078551946 @default.
- W2891660434 hasAuthorship W2891660434A5081821132 @default.
- W2891660434 hasAuthorship W2891660434A5088366112 @default.
- W2891660434 hasConcept C121332964 @default.
- W2891660434 hasConcept C127413603 @default.
- W2891660434 hasConcept C134018914 @default.
- W2891660434 hasConcept C145148216 @default.
- W2891660434 hasConcept C147120987 @default.
- W2891660434 hasConcept C147597530 @default.
- W2891660434 hasConcept C147789679 @default.
- W2891660434 hasConcept C150394285 @default.
- W2891660434 hasConcept C152365726 @default.
- W2891660434 hasConcept C155673373 @default.
- W2891660434 hasConcept C159467904 @default.
- W2891660434 hasConcept C171250308 @default.
- W2891660434 hasConcept C178790620 @default.
- W2891660434 hasConcept C185592680 @default.
- W2891660434 hasConcept C192562407 @default.
- W2891660434 hasConcept C2776453213 @default.
- W2891660434 hasConcept C2778541603 @default.
- W2891660434 hasConcept C2781442258 @default.
- W2891660434 hasConcept C40636707 @default.
- W2891660434 hasConcept C59061564 @default.
- W2891660434 hasConcept C59593255 @default.
- W2891660434 hasConcept C62520636 @default.
- W2891660434 hasConcept C66938386 @default.