Nội dung được dịch bởi AI, chỉ mang tính chất tham khảo
Tính Toán Lý Thuyết Khối Đặc Để Đánh Giá FePS3 Như Một Anode Tiềm Năng Cho Pin Ion Mg
Tóm tắt
FePS3, một vật liệu 2D lớp cổ điển với hợp chất phốt pho chuyển tiếp trong phân tử ba chalcogen, đã được nghiên cứu như một vật liệu anode cho pin ion Mg. Chúng tôi đã sử dụng lý thuyết hàm mật độ để tính toán các đặc tính lưu trữ Mg của FePS3, bao gồm năng lượng hấp phụ Mg, dung lượng lý thuyết, điện áp trung bình, rào cản khuếch tán, thay đổi thể tích, và độ dẫn điện. Dung lượng lý thuyết của lớp đơn FePS3 là 585,6 mA h/g với điện áp trung bình tương đối thấp là 0,483 V (so với Mg/Mg2+), điều này thuận lợi cho mật độ năng lượng cao. Sự thay đổi thể tích nhẹ và độ dẫn điện tốt của FePS3 khối cũng có lợi cho sự ổn định của điện cực trong quá trình sạc/xả.
Từ khóa
#FePS3 #pin ion Mg #lý thuyết hàm mật độ #dung lượng lý thuyết #độ dẫn điện #ổn định điện cực.Tài liệu tham khảo
Dunn B, Kamath H, Tarascon JM (2011) Electrical energy storage for the grid: a battery of choices. Science 334(6058):928–935
Liu J, Zhang JG, Yang ZG et al (2013) Materials science and materials chemistry for large scale electrochemical energy storage: from transportation to electrical grid. Adv Funct Mater 23(8):929–946
Li H, Wang ZX, Chen LQ et al (2009) Research on advanced materials for Li-ion batteries. Adv Mater 21(45):4593–4607
Etacheri V, Marom R, Elazari R et al (2011) Challenges in the development of advanced Li-ion batteries: a review. Energy Environ Sci 4(9):3243
Liu C, Wang YH, Sun J et al (2020) A review on applications of layered phosphorus in energy storage. Trans Tianjin Univ 26(2):104–126
Li L, Lu Y, Zhang Q et al (2019) Recent progress on layered cathode materials for nonaqueous rechargeable magnesium batteries. Small. https://doi.org/10.1002/smll.201902767
Rashad M, Asif M, Wang YX et al (2020) Recent advances in electrolytes and cathode materials for magnesium and hybrid-ion batteries. Energy Storage Mater 25:342–375
Han XP, Liu C, Sun J et al (2018) Density functional theory calculations for evaluation of phosphorene as a potential anode material for magnesium batteries. RSC Adv 8(13):7196–7204
Wei LY, Lian RQ, Zhao YY et al (2020) Experimental investigation and first-principles calculations of a Ni3Se4 cathode material for Mg-ion batteries. ACS Appl Mater Interfaces 12(8):9316–9321
Asif M, Rashad M, Shah JH et al (2020) Surface modification of tin oxide through reduced graphene oxide as a highly efficient cathode material for magnesium-ion batteries. J Colloid Interface Sci 561:818–828
Kong L, Yan C, Huang JQ et al (2018) A review of advanced energy materials for magnesium-sulfur batteries. Energy Environ Mater 1(3):100–112
Li YQ, Zuo PJ, Li RN et al (2019) Electrochemically-driven interphase conditioning of magnesium electrode for magnesium sulfur batteries. J Energy Chem 37:215–219
Wu DH, Yang BC, Chen HY et al (2019) Mechanical deformation induced charge redistribution to promote the high performance of stretchable magnesium-ion batteries based on two-dimensional C2N anodes. Nanoscale 11(33):15472–15478
Deng XW, Xu YN, An QY et al (2019) Manganese ion pre-intercalated hydrated vanadium oxide as a high-performance cathode for magnesium ion batteries. J Mater Chem A 7(17):10644–10650
Lancry E, Levi E, Gofer Y et al (2004) Leaching chemistry and the performance of the Mo6S8 cathodes in rechargeable Mg batteries. Chem Mater 16(14):2832–2838
Tao ZL, Xu LN, Gou XL et al (2004) TiS2 nanotubes as the cathode materials of Mg-ion batteries. Chem Commun 18:2080
Drosos C, Jia CL, Mathew S et al (2018) Aerosol-assisted chemical vapor deposition of V2O5 cathodes with high rate capabilities for magnesium-ion batteries. J Power Sour 384:355–359
Wang L, Welborn SS, Kumar H et al (2019) High-rate and long cycle-life alloy-type magnesium-ion battery anode enabled through (De) magnesiation-induced near-room-temperature solid–liquid phase transformation. Adv Energy Mater 9(45):1902086
Yaghoobnejad Asl H, Fu JT, Kumar H et al (2018) In situ dealloying of bulk Mg2Sn in Mg-ion half cell as an effective route to nanostructured Sn for high performance Mg-ion battery anodes. Chem Mater 30(5):1815–1824
Kravchyk KV, Piveteau L, Caputo R et al (2018) Colloidal bismuth nanocrystals as a model anode material for rechargeable Mg-ion batteries: atomistic and mesoscale insights. ACS Nano 12(8):8297–8307
Lee J, Monserrat B, Seymour ID et al (2018) An ab initio investigation on the electronic structure, defect energetics, and magnesium kinetics in Mg3Bi2. J Mater Chem A 6(35):16983–16991
Huie MM, Bock DC, Takeuchi ES et al (2015) Cathode materials for magnesium and magnesium-ion based batteries. Coord Chem Rev 287:15–27
Julien C, Mauger A, Zaghib K et al (2016) Optimization of layered cathode materials for lithium-ion batteries. Materials 9(7):595
Deng YP, Wu ZG, Liang RL et al (2019) Layer-based heterostructured cathodes for lithium-ion and sodium-ion batteries. Adv Funct Mater 29(19):1808522
Chen CC, Wang JB, Zhao Q et al (2016) Layered Na2Ti3O7/MgNaTi3O7/Mg0.5NaTi3O7 nanoribbons as high-performance anode of rechargeable Mg-ion batteries. ACS Energy Lett 1(6):1165–1172
Luo L, Zhen YC, Lu YZ et al (2020) Structural evolution from layered Na2Ti3O7 to Na2Ti6O13 nanowires enabling a highly reversible anode for Mg-ion batteries. Nanoscale 12(1):230–238
Ye XJ, Zhu GL, Liu J et al (2019) Monolayer, bilayer, and heterostructurearsenene as potential anode materials for magnesium-ion batteries: a first-principles study. J Phys Chem C 123(25):15777–15786
Zhang ZZ, Zhang YF, Li Y et al (2018) MnSb2S4 monolayer as an anode material for metal-ion batteries. Chem Mater 30(10):3208–3214
Xie Y, Dall’Agnese Y, Naguib M et al (2014) Prediction and characterization of MXene nanosheet anodes for non-lithium-ion batteries. ACS Nano 8(9):9606–9615
Vakili-Nezhaad GR, Gujarathi AM, Al Rawahi N et al (2019) Performance of WS2 monolayers as a new family of anode materials for metal-ion (Mg, Al and Ca) batteries. Mater Chem Phys 230:114–121
Zhang JH, Liu G, Hu HC et al (2019) Graphene-like carbon–nitrogen materials as anode materials for Li-ion and Mg-ion batteries. Appl Surf Sci 487:1026–1032
Chittari BL, Park Y, Lee D et al (2016) Electronic and magnetic properties of single-layer MPX3 metal phosphorous trichalcogenides. Phys Rev B 94(18):184428
Kargar F, Coleman EA, Ghosh S et al (2020) Phonon and thermal properties of quasi-two-dimensional FePS3 and MnPS3 antiferromagnetic semiconductors. ACS Nano 14(2):2424–2435
Brec R, Schleich DM, Ouvrard G et al (1979) Physical properties of lithium intercalation compounds of the layered transition-metal chalcogenophosphites. Inorg Chem 18(7):1814–1818
Wang M, Tang KB (2019) A facile synthesis of FePS3@C nanocomposites and their enhanced performance in lithium-ion batteries. Dalton Trans 48(12):3819–3824
Fujii Y, Miura A, Rosero-Navarro NC et al (2018) Reaction mechanism of FePS3 electrodes in all-solid-state lithium secondary batteries using sulfide-based solid electrolytes. J Electrochem Soc 165(13):A2948–A2954
