Architectural design of anode materials for superior alkali-ion (Li/Na/K) batteries storage.

LAMMPS LIBs Molecular dynamic simulation PIBs SIBs

Journal

Scientific reports
ISSN: 2045-2322
Titre abrégé: Sci Rep
Pays: England
ID NLM: 101563288

Informations de publication

Date de publication:
17 Feb 2024
Historique:
received: 07 10 2023
accepted: 09 02 2024
medline: 18 2 2024
pubmed: 18 2 2024
entrez: 17 2 2024
Statut: epublish

Résumé

Developing high-performance anode materials remains a significant challenge for clean energy storage systems. Herein, we investigated the (MXene/MoSe

Identifiants

pubmed: 38368483
doi: 10.1038/s41598-024-54214-6
pii: 10.1038/s41598-024-54214-6
doi:

Types de publication

Journal Article

Langues

eng

Sous-ensembles de citation

IM

Pagination

3959

Informations de copyright

© 2024. The Author(s).

Références

Sharma, R. & Kumari, A. Potential applications of biorenewable nanocomposite materials for electrocatalysis, energy storage, and wastewater treatment. In Biorenewable Nanocomposite Materials, Vol. 1: Electrocatalysts and Energy Storage 25–46 (ACS Publications, 2022).
doi: 10.1021/bk-2022-1410.ch002
Poizot, P. et al. Opportunities and challenges for organic electrodes in electrochemical energy storage. Chem. Rev. 20, 6490–6557 (2020).
doi: 10.1021/acs.chemrev.9b00482
Cheng, F. et al. Functional materials for rechargeable batteries. Adv. Mater. 23, 1695–1715 (2011).
pubmed: 21394791 doi: 10.1002/adma.201003587
Zhu, Z. et al. Rechargeable batteries for grid scale energy storage. Chem. Rev. 122, 16610–16751 (2022).
pubmed: 36150378 doi: 10.1021/acs.chemrev.2c00289
Zhang, Z. et al. A review of technologies and applications on versatile energy storage systems. Renew. Sustain. Energy Rev. 148, 111263 (2021).
doi: 10.1016/j.rser.2021.111263
Mohan, I. et al. Potential of potassium and sodium-ion batteries as the future of energy storage: Recent progress in anodic materials. J. Energy Storage 55, 105625 (2022).
doi: 10.1016/j.est.2022.105625
Griffiths, G. Review of developments in lithium secondary battery technology. Underw. Technol. 33, 153–163 (2016).
doi: 10.3723/ut.33.153
Liu, Q. et al. Low cost and superior safety industrial grade lithium dual-ion batteries with a second life. Energy Technol. 6(10), 1994–2000 (2018).
doi: 10.1002/ente.201800124
Dehghani-Sanij, A. R. et al. Study of energy storage systems and environmental challenges of batteries. Renew. Sustain. Energy Rev. 104, 192–208 (2019).
doi: 10.1016/j.rser.2019.01.023
Braun, P. V. et al. High power rechargeable batteries. Curr. Opin. Solid State Mater. Sci. 16, 186–198 (2012).
doi: 10.1016/j.cossms.2012.05.002
Yang, L. et al. Design of black phosphorous derivatives with excellent stability and ion-kinetics for alkali metal-ion battery. Energy Storage Mater. 35, 283–309 (2021).
doi: 10.1016/j.ensm.2020.11.025
Xu, Z.-L. et al. Graphitic carbon materials for advanced sodium-ion batteries. Small Methods 3, 1800227 (2019).
doi: 10.1002/smtd.201800227
Gong, Y. et al. Metal selenides anode materials for sodium ion batteries: Synthesis, modification, and application. Small 19, 2206194 (2023).
doi: 10.1002/smll.202206194
Yang, Z. et al. Sustainable electric vehicle batteries for a sustainable world: Perspectives on battery cathodes, environment, supply chain, manufacturing, life cycle, and policy. Adv. Energy Mater. 12, 2200383 (2022).
doi: 10.1002/aenm.202200383
Eftekhari, A. Lithium batteries for electric vehicles: From economy to research strategy (2019).
Desaulty, A.-M. et al. Tracing the origin of lithium in Li-ion batteries using lithium isotopes. Nat. Commun. 13, 4172 (2022).
pubmed: 35882851 pmcid: 9325982 doi: 10.1038/s41467-022-31850-y
Xu, P. et al. A materials perspective on direct recycling of lithium-ion batteries: Principles, challenges and opportunities. Adv. Funct. Mater. 33, 2213168 (2023).
doi: 10.1002/adfm.202213168
Tian, Y. et al. Promises and challenges of next-generation “beyond Li-ion” batteries for electric vehicles and grid decarbonization. Chem. Rev. 121, 1623–1669 (2020).
pubmed: 33356176 doi: 10.1021/acs.chemrev.0c00767
Song, K. et al. Recent progress on the alloy-based anode for sodium-ion batteries and potassium-ion batteries. Small 174, 1903194 (2021).
doi: 10.1002/smll.201903194
Du, P. et al. Recent progress on heterostructure materials for next-generation sodium/potassium ion batteries. Renew. Sustain. Energy Rev. 151, 111640 (2021).
doi: 10.1016/j.rser.2021.111640
Kumar, M. R. et al. Next generation 2D materials for anodes in battery applications. J. Power Sources 556, 232256 (2023).
doi: 10.1016/j.jpowsour.2022.232256
Hao, H. et al. Review of multifunctional separators: Stabilizing the cathode and the anode for alkali (Li, Na, and K) metal–sulfur and selenium batteries. Chem. Rev. 122, 8053–8125 (2022).
pubmed: 35349271 doi: 10.1021/acs.chemrev.1c00838
Huang, Z.-X. et al. Advanced layered oxide cathodes for sodium/potassium-ion batteries: Development, challenges and prospects. Chem. Eng. J. 452, 139438 (2022).
doi: 10.1016/j.cej.2022.139438
Yuan, D. et al. Atomically thin materials for next-generation rechargeable batteries. Chem. Rev. 122, 957–999 (2021).
pubmed: 34709781 doi: 10.1021/acs.chemrev.1c00636
Wang, J. et al. Prussian blue analogs (PBA) derived porous bimetal (Mn, Fe) selenide with carbon nanotubes as anode materials for sodium and potassium ion batteries. Chem. Eng. J. 382, 123050 (2020).
doi: 10.1016/j.cej.2019.123050
Xu, L. et al. V3Se4 embedded within N/P co-doped carbon fibers for sodium/potassium ion batteries. Chem. Eng. J. 419, 129607 (2021).
doi: 10.1016/j.cej.2021.129607
Zhao, Z. et al. Defective Bi2S3 anchored on CuS/C as an ultrafast and long-life anode for sodium-ion storage. ACS Appl. Mater. Interfaces 15(3), 4011–4020 (2023).
pubmed: 36631254 doi: 10.1021/acsami.2c18444
Liu, X. & Ye, Z. Nitroaromatics as high-energy organic cathode materials for rechargeable alkali-ion (Li+, Na+, and K+) batteries. Adv. Energy Mater. 11(4), 2003281 (2021).
doi: 10.1002/aenm.202003281
Eom, K. et al. Crystalline chlorinated contorted hexabenzocoronene: A universal organic anode for advanced alkali-ion batteries. J. Mater. Chem. A 9(36), 20607–20614 (2021).
doi: 10.1039/D1TA05224A
Huang, Y. et al. Storage mechanism of alkali metal ions in the hard carbon anode: An electrochemical viewpoint. ACS Appl. Mater. Interfaces 13(32), 38441–38449 (2021).
pubmed: 34344152 doi: 10.1021/acsami.1c12150
Rao, Y. et al. Heterostructured WS2/MoS2@ carbon hollow microspheres anchored on graphene for high-performance Li/Na storage. Chem. Eng. J. 443, 136080 (2022).
doi: 10.1016/j.cej.2022.136080
Liu, C. et al. Surface modification and in situ carbon intercalation of two-dimensional niobium carbide as promising electrode materials for potassium-ion batteries. Chem. Eng. J. 431, 133838 (2022).
doi: 10.1016/j.cej.2021.133838
Ge, H. et al. In situ growth of CoSe
doi: 10.1002/ente.202001074
Qin, T. et al. Mechanistic insights into the electrochemical Li/Na/K-ion storage for aqueous bismuth anode. Energy Storage Mater. 45, 33–39 (2022).
doi: 10.1016/j.ensm.2021.11.032
Yuan, Z. et al. Composites of NiSe2@C hollow nanospheres wrapped with Ti
doi: 10.1016/j.cej.2021.132394 pubmed: 37033201 pmcid: 10079280
Li, C. et al. Ultra-small few-layered MoSe
doi: 10.1016/j.apsusc.2022.154196
Sun, N. et al. MXene-bonded flexible hard carbon film as anode for stable Na/K-ion storage. Adv. Funct. Mater. 29, 1906282 (2019).
doi: 10.1002/adfm.201906282
Dou, M. et al. Simultaneous cation-anion regulation of sodium vanadium phosphate cathode materials for high-energy and cycle-stable sodium-ion batteries. J. Power Sources 560, 232709 (2023).
doi: 10.1016/j.jpowsour.2023.232709
Sun, J. et al. Assembly of flower-like VS2/N-doped porous carbon with expanded (001) plane on rGO for superior Na-ion and K-ion storage. Nano Res. 15, 4108–4116 (2022).
doi: 10.1007/s12274-021-4060-1
Yadav, S. K. et al. 14 Chalcogenide-based2D. Energy Appl. 2D Nanomater (2022).
Wang, H. et al. Recent advances in conversion-type electrode materials for post lithium-ion batteries. ACS Mater. Lett. 3(7), 956–977 (2021).
doi: 10.1021/acsmaterialslett.1c00043
Wang, X. et al. Tailored template engineering of MoSe
doi: 10.1039/D1TA05655G
Xu, Y.-S. et al. High-performance cathode materials for potassium-ion batteries: Structural design and electrochemical properties. Adv. Mater. 33(36), 2100409 (2021).
doi: 10.1002/adma.202100409
Wu, C. et al. Continuous carbon channels enable full Na-ion accessibility for superior room-temperature Na–S batteries. Adv. Mater. 34(8), 2108363 (2022).
doi: 10.1002/adma.202108363
Wang, T. et al. Rational design of MXene-MoS
doi: 10.1016/j.cej.2023.141363
Yang, D. et al. Enhanced high-rate capability and long cycle stability of FeS@ NCG nanofibers for sodium-ion battery anodes. ACS Appl. Mater. Interfaces 14(39), 44303–44316 (2022).
pubmed: 36165326 doi: 10.1021/acsami.2c11046
Yao, T. et al. Enhancing pseudocapacitive behavior of MOF-derived TiO2-x@ Carbon nanocubes via Mo-doping for high-performance sodium-ion capacitors. Compos. Part B Eng. 253, 110557 (2023).
doi: 10.1016/j.compositesb.2023.110557
Li, Q. et al. Carbon-supported single-atom metal materials for robust Li/Na/K batteries: A mini review. Mater. Today Sustain. 22, 100355 (2023).
doi: 10.1016/j.mtsust.2023.100355
Yin, H. et al. Recent advances in electrospun metal chalcogenide anodes for lithium-ion and sodium-ion batteries. ACS Appl. Energy Mater. 6(3), 1155–1175 (2023).
doi: 10.1021/acsaem.2c03309
Askaruly, K. et al. A facile synthesis of graphite-coated amorphous SiO
doi: 10.1016/j.mtcomm.2022.105136
Qiao, Y. et al. Recycling of graphite anode from spent lithium-ion batteries: Advances and perspectives. EcoMat 5(4), e12321 (2023).
doi: 10.1002/eom2.12321
Han, M. et al. Evaluation of cathode electrodes in lithium-ion battery: Pitfalls and the befitting counter electrode. Small 19, 2208018 (2023).
doi: 10.1002/smll.202208018
Guo, J. et al. Unravelling and quantifying the aging processes of commercial Li (Ni
doi: 10.1039/D2TA05960F
Ren, J. et al. Porous Co 2 VO 4 nanodisk as a high-energy and fast-charging anode for lithium-ion batteries. Nano-micro Lett. 14, 1–14 (2022).
doi: 10.1007/s40820-021-00758-5
Weiss, M. et al. Fast charging of lithium-ion batteries: A review of materials aspects. Adv. Energy Mater. 11(33), 2101126 (2021).
doi: 10.1002/aenm.202101126
Zhang, H. et al. A comparative overview of carbon anodes for nonaqueous alkali metal-ion batteries. J. Mater. Chem. A 9(48), 27140–27169 (2021).
doi: 10.1039/D1TA07962J
Liu, M. et al. Advances in carbon materials for sodium and potassium storage. Adv. Funct. Mater. 32(31), 2203117 (2022).
doi: 10.1002/adfm.202203117
Wang, B. et al. Dual-redox sites guarantee high-capacity sodium storage in two-dimension conjugated metal-organic frameworks. Adv. Funct. Mater. 32(22), 2112072 (2022).
doi: 10.1002/adfm.202112072
Yu, F. et al. Design and synthesis of electrode materials with both battery-type and capacitive charge storage. Energy Storage Mater. 22, 235–255 (2019).
doi: 10.1016/j.ensm.2019.07.023
Wang, F. et al. Ni
doi: 10.1002/admi.202201626
Er, D. et al. Ti
pubmed: 24979179 doi: 10.1021/am501144q
Zhang, C. et al. Transparent, flexible, and conductive 2D titanium carbide (MXene) films with high volumetric capacitance. Adv. Mater. 29(36), 1702678 (2017).
doi: 10.1002/adma.201702678
Li, J. et al. Metal selenides find plenty of space in architecting advanced sodium/potassium ion batteries. Small 20, 2305021 (2023).
doi: 10.1002/smll.202305021
Zhao, X. et al. MoSe
doi: 10.1016/j.nanoen.2018.03.002
Tanwar, S. et al. Structural and electrochemical performance of carbon coated molybdenum selenide nanocomposite for supercapacitor applications. J. Energy Storage 45, 103797 (2022).
doi: 10.1016/j.est.2021.103797
Zhu, J. et al. Graphene and graphene-based materials for energy storage applications. Small 10(17), 3480–3498 (2014).
pubmed: 24431122 doi: 10.1002/smll.201303202
Lemine, A. S. et al. Graphene a promising electrode material for supercapacitors—A review. Int. J. Energy Res. 42(14), 4284–4300 (2018).
doi: 10.1002/er.4170
Park, H. et al. Flexible graphene electrode-based organic photovoltaics with record-high efficiency. Nano Lett. 14, 5148–5154 (2014).
pubmed: 25141259 doi: 10.1021/nl501981f
Wen, L. et al. Carbon nanotubes and graphene for flexible electrochemical energy storage: From materials to devices. Adv. Mater. 28(22), 4306–4337 (2016).
pubmed: 26748581 doi: 10.1002/adma.201504225
Luo, Y. et al. A conjugated plier-linked nano-spacing graphite network for sodium-ion battery. Energy Storage Mater. 39, 70–80 (2021).
doi: 10.1016/j.ensm.2021.04.008
Von Lim, Y. et al. Rhenium disulfide nanosheets/carbon composite as novel anodes for high-rate and long lifespan sodium-ion batteries. Nano Energy 61, 626–636 (2019).
doi: 10.1016/j.nanoen.2019.04.041
Liu, X. et al. Design strategy for mxene and metal chalcogenides/oxides hybrids for energy storage and conversion. SSRN Electron. J. https://doi.org/10.2139/ssrn.3993047 (2022).
doi: 10.2139/ssrn.3993047
Yousaf, M. et al. A 3D trilayered CNT/MoSe
doi: 10.1002/aenm.201900567
Ali, M. et al. 2D-TMDs based electrode material for supercapacitor applications. Int. J. Energy Res. 46(15), 22336–22364 (2022).
doi: 10.1002/er.8698
Cai, Q. et al. Monolayer-like lattice dynamics in bulk WSe
doi: 10.1016/j.mtphys.2022.100856
Liu, A. et al. Insight on cathodes chemistry for aqueous zinc-ion batteries: From reaction mechanisms, structural engineering, and modification strategies. Small 18(28), 2201011 (2022).
doi: 10.1002/smll.202201011
Zhang, C. et al. Progress and perspectives of 2D materials as anodes for potassium-ion batteries. Energy Storage Mater. 38, 354–378 (2021).
doi: 10.1016/j.ensm.2021.03.007
Jiang, D. et al. Flexible electronics based on 2D transition metal dichalcogenides. J. Mater. Chem. A 10, 89–121 (2022).
doi: 10.1039/D1TA06741A
Mei, J. et al. 2D/2D heterostructures: Rational design for advanced batteries and electrocatalysis. Energy Environ. Mater. 5, 115–132 (2022).
doi: 10.1002/eem2.12184
Li, Y. et al. Molecular engineering strategies toward molybdenum diselenide design for energy storage and conversion. Adv. Energy Mater. 12(45), 2202600 (2022).
doi: 10.1002/aenm.202202600
Zeng, L. et al. Facile synthesis of ultra-small few-layer nanostructured MoSe
pubmed: 31421000 doi: 10.1002/chem.201902899
Liu, X. et al. In-depth mechanism understanding for potassium-ion batteries by electroanalytical methods and advanced in situ characterization techniques. Small Methods 5(12), 2101130 (2021).
doi: 10.1002/smtd.202101130
Wazir, M. B. et al. Review on 2D molybdenum diselenide (MoSe
pubmed: 35647463 pmcid: 9134225 doi: 10.1021/acsomega.2c00330
Dai, S. et al. Design strategies in metal chalcogenides anode materials for high-performance sodium-ion battery. Mater. Today Energy 12, 114–128 (2019).
doi: 10.1016/j.mtener.2018.12.011
Liu, S. et al. Recent advances and perspectives of battery-type anode materials for potassium ion storage. ACS Nano 15(12), 18931 (2021).
pubmed: 34860483 doi: 10.1021/acsnano.1c08428
Guo, W. et al. Ni
doi: 10.3390/app9235035
Peng, H. et al. 2D heterolayer-structured MoSe
pubmed: 36661296 doi: 10.1021/acs.inorgchem.2c03819
Al-Tahan, M. A. et al. Modulating of MoSe
doi: 10.1016/j.jechem.2022.09.001
Yu, J. et al. Manipulation of the MoO
pubmed: 35930544 doi: 10.1021/acsami.2c08080
Zhang, Y. et al. Nanostructured metal chalcogenides for energy storage and electrocatalysis. Adv. Funct. Mater. 27(35), 1702317 (2017).
doi: 10.1002/adfm.201702317
Fan, H. et al. 1D to 3D hierarchical iron selenide hollow nanocubes assembled from FeSe
doi: 10.1016/j.ensm.2017.08.006
Chen, S. et al. Boosting sodium storage of Fe
doi: 10.1049/mnl.2018.5243
Deng, Q. et al. Ultrathin cobalt nickel selenides (Co
doi: 10.1016/j.jcis.2022.06.073 pubmed: 36571857
Tao, J. et al. Rational designing of MoSe
doi: 10.1016/j.cej.2022.137658
Li, X. et al. Microstructures constructed by MoSe
doi: 10.1016/j.jallcom.2021.161746
Kang, W. et al. Organic–inorganic assembly engineering of core–double-shell VSe 16/C@ N-C⊂ MoSe
doi: 10.1039/D2TA04371H
Zhang, X. et al. Hierarchical interlayer-expanded MoSe
doi: 10.1039/D0QI01340D
Laishram, D. et al. 2D transition metal carbides (MXenes) for applications in electrocatalysis. Heterog. Nanocatalysis Energy Environ Sustain. 1, 165–198 (2022).
Zhang, C. J. et al. Oxidation stability of colloidal two-dimensional titanium carbides (MXenes). Chem. Mater. https://doi.org/10.1021/acs.chemmater.7b00745 (2017).
doi: 10.1021/acs.chemmater.7b00745 pubmed: 29307957 pmcid: 5749949
Dong, G. et al. Three-dimensional Ti
pubmed: 36463816 doi: 10.1016/j.jcis.2022.11.021
Liu, S. et al. MXenes for metal-ion and metal-sulfur batteries: Synthesis, properties, and electrochemistry. Mater. Rep. Energy 2(1), 100077 (2021).
Hong, S. et al. Ion-selective separation using MXene-based membranes: A review. ACS Mater. Lett. 5(2), 341–356 (2023).
doi: 10.1021/acsmaterialslett.2c00914
Li, J. et al. Recent advances of two-dimensional (2D) MXenes and phosphorene for high-performance rechargeable batteries. ChemSusChem 3(6), 1047–1070 (2020).
doi: 10.1002/cssc.202000061
Dong, Y. et al. Recent advances and promise of MXene-based nanostructures for high-performance metal ion batteries. Adv. Funct. Mater. 30(47), 2000706 (2020).
doi: 10.1002/adfm.202000706
Mozafari, M. et al. Ion-selective MXene-based membranes: Current status and prospects. Adv. Mater. Technol. https://doi.org/10.1002/admt.202001189 (2021).
doi: 10.1002/admt.202001189
Wu, X. et al. Stabilizing the MXenes by carbon nanoplating for developing hierarchical nanohybrids with efficient lithium storage and hydrogen evolution capability. Adv. Mater. https://doi.org/10.1002/adma.201607017 (2017).
doi: 10.1002/adma.201607017 pubmed: 29271524 pmcid: 5903875
Cao, J. et al. Ti
doi: 10.1002/adma.202101535
Sun, Z. et al. Microbe-assisted assembly of Ti
doi: 10.1021/acsnano.0c10491 pubmed: 34965103 pmcid: 8397433
Xu, E. et al. Ultrafast kinetics net electrode assembled via MoSe2/MXene heterojunction for high-performance sodium-ion batteries. Chem. Eng. J. https://doi.org/10.1016/j.cej.2019.123839 (2020).
doi: 10.1016/j.cej.2019.123839 pubmed: 32508521 pmcid: 7260538
Liang, Q. et al. Three-dimensional hierarchical MoSe
doi: 10.1021/acssuschemeng.0c04719
Huang, H. et al. Carbon-coated MoSe
doi: 10.1021/acsnano.8b09548 pubmed: 31833366 pmcid: 6933820
Buczek, S. et al. Rational design of titanium carbide MXene electrode architectures for hybrid capacitive deionization. Energy Environ. Mater. 3(3), 398–404 (2020).
doi: 10.1002/eem2.12110
Luo, J. et al. Atomic sulfur covalently engineered interlayers of Ti3C2 MXene for ultra-fast sodium-ion storage by enhanced pseudocapacitance. Adv. Funct. Mater. 29(10), 1808107 (2019).
doi: 10.1002/adfm.201808107
Sharma, G. et al. Calorimetric study of alkali metal ion (K
doi: 10.1021/acs.jpcc.7b02419
Yin, F. et al. Flexible MoSe
doi: 10.1016/j.jpowsour.2021.229452
Yang, X. et al. Porous hollow carbon spheres decorated with molybdenum diselenide nanosheets as anodes for highly reversible lithium and sodium storage. Nanoscale https://doi.org/10.1039/c5nr01909e (2015).
doi: 10.1039/c5nr01909e pubmed: 26695727 pmcid: 6309694
Li, J. et al. Metal selenides find plenty of space in architecting advanced sodium/potassium ion batteries. Small https://doi.org/10.1002/smll.202305021 (2024).
doi: 10.1002/smll.202305021 pubmed: 38361223
Zhang, Z. et al. Hierarchical MoSe
doi: 10.1002/cnma.201500097
Zhong, F. et al. Confining MoSe
pubmed: 34894648 doi: 10.1021/acsami.1c17040
Silva, L. A. & Correia, J. C. G. GEMS-Pack: A graphical user interface for the packmol program. J. Chem. Inf. Model. https://doi.org/10.1021/acs.jcim.9b00740 (2019).
doi: 10.1021/acs.jcim.9b00740 pubmed: 31633924
Hirel, P. Atomsk: A tool for manipulating and converting atomic data files. Comput. Phys. Commun. https://doi.org/10.1016/j.cpc.2015.07.012 (2015).
doi: 10.1016/j.cpc.2015.07.012
Humphrey, W. et al. VMD: Visual molecular dynamics. J. Mol. Graph. 14(1), 33–38 (1996).
pubmed: 8744570 doi: 10.1016/0263-7855(96)00018-5
Stukowski, A. Visualization and analysis of atomistic simulation data with OVITO–the open visualization tool. Model. Simul. Mater. Sci. Eng. 18(1), 015012 (2009).
doi: 10.1088/0965-0393/18/1/015012
Thompson, A. P. et al. LAMMPS-a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales. Comput. Phys. Commun. 271, 108171 (2022).
doi: 10.1016/j.cpc.2021.108171
Thompson, A. P. & Trott, C. R. A Brief Description of the Kokkos Implementation of the SNAP Potential in ExaMiniMD (Sandia National Lab, 2017).
doi: 10.2172/1409290
Felipe, J. Thermodynamic behaviour of homonuclear and heteronuclear Lennard-Jones chains with association sites from simulation and theory. Mol. Phys. 92(1), 135–150 (1997).
doi: 10.1080/002689797170707
Farhadi, B. et al. Influence of contact electrode and light power on the efficiency of tandem perovskite solar cell: Numerical simulation. Sol. Energy https://doi.org/10.1016/j.solener.2021.08.043 (2021).
doi: 10.1016/j.solener.2021.08.043
Galliero, G. et al. Estimation of thermodiffusion in ternary alkane mixtures using molecular dynamics simulations and an irreversible thermodynamic theory. High Temp. High Press. 38, 315–328 (2009).
Asgari, A. et al. Develop molecular dynamics method to simulate the flow and thermal domains of H
doi: 10.1007/s10765-020-02708-6
Luty, B. A. & van Gunsteren, W. F. Calculating electrostatic interactions using the particle- particle particle- mesh method with nonperiodic long-range interactions. J. Phys. Chem. 100(7), 2581 (1996).
doi: 10.1021/jp9518623
Luo, C. & Sommer, J.-U. Coding coarse grained polymer model for LAMMPS and its application to polymer crystallization. Comput. Phys. Commun. 180(8), 1382–1391 (2009).
doi: 10.1016/j.cpc.2009.01.028
Plimpton, S. J. & Thompson, A. P. Computational aspects of many-body potentials. MRS Bull. 37(5), 513–552 (2012).
doi: 10.1557/mrs.2012.96
Liu, M. et al. Dual mechanism for sodium based energy storage. Small https://doi.org/10.1002/smll.202206922 (2023).
doi: 10.1002/smll.202206922 pubmed: 38161265
Arnittali, M. et al. Structure of biomolecules through molecular dynamics simulations. Procedia Comput. Sci. https://doi.org/10.1016/j.procs.2019.08.181 (2019).
doi: 10.1016/j.procs.2019.08.181
Huang, P. et al. Few-layered Ti3C2 MXene anchoring bimetallic selenide NiCo
doi: 10.1016/j.cej.2021.129161 pubmed: 36569380 pmcid: 9764632
Xie, X. et al. Porous Ti
doi: 10.1021/acsanm.8b00045
Zhong, W. et al. MXene-derivative pompon-like Na
doi: 10.1016/j.cej.2019.122209
Sharma, M. et al. Quantum energy storage in 2D heterointerfaces. Adv. Mater. Interfaces 10(11), 2202058 (2023).
doi: 10.1002/admi.202202058
Li, C. et al. Preparation of rGO/MXene@ NiCo-P and rGO/MXene@ Fe
doi: 10.1016/j.est.2022.105986
Tan, Y. et al. Carbon-coated MoSe
doi: 10.1016/j.mtcomm.2022.103740
Wang, H. et al. Sodium storage and transport properties in pyrolysis synthesized MoSe
doi: 10.1016/j.jpowsour.2015.02.096
Yarovsky, I. Atomistic simulation of interfaces in materials: Theory and applications. Aust. J. Phys. https://doi.org/10.1071/P96118 (1997).
doi: 10.1071/P96118

Auteurs

Afsaneh Ghahari (A)

Department of Chemistry, University of Birjand, Birjand, Iran.

Heidar Raissi (H)

Department of Chemistry, University of Birjand, Birjand, Iran. hraeisi@birjand.ac.ir.

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