Potential of various nanocages for electrodes of Li- and Na-ion batteries: theoretical investigation
Source abstract
Abstract
In this study, the ability of various nanocages Si36, Ge40, Si76, B18P18, Al20N20 and Al38P38 for electrodes of Li- and Na-ion batteries (LIBs and NIBs) is investigated. Thermal stability, energy formation, ionization potential and electron affinity of Si36, Ge40, Si76, B18P18, Al20N20 and Al38P38 are calculated. The vibrational analysis confirmed that the optimized structures of Si36, Ge40, Si76, B18P18, Al20N20 and Al38P38 are true local minima on the potential energy surface. The ΔGcel1, Vcell and Ctheory of Si36, Ge40, Si76, B18P18, Al20N20 and Al38P38 for electrodes of LIBs and NIBs are examined and compared with graphite derivatives and various nanotubes. The investigated compounds are suitable candidates to propose as anodes in metal-ion batteries (MIBs). The Al38P38 is suggested as acceptable material in MIBs with acceptable efficiency.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Advancements in Battery Materials · Gas Sensing Nanomaterials and Sensors · ZnO doping and properties
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (85)
Show source-provided references
1. Naylor A J, Källquist I, Peralta D, Martin J F, Boulineau A, Colin J F et al 2020 ACS Appl. Energy Mat. 3 593710.1021/acsaem.0c00839 ↗
2. Alamgholiloo H, Rostamnia S, Zhang K, Lee T H, Lee Y K, Varma R et al 2020 ACS Omega 5 518210.1021/acsomega.9b04209 ↗
3. Chakraborty A, Kunnikuruvan S, Kumar S, Markovsky B, Aurbach D, Dixit M et al 2020 Chem. Mat. 32 91510.1021/acs.chemmater.9b04066 ↗
4. Steiner J D, Cheng H, Walsh J, Zhang Y, Zydlewski B, Mu L et al 2019 ACS Appl. Mat. Interf. 11 3788510.1021/acsami.9b14729 ↗
5. Shi H, Zhao B, Ma J, Bronson M J, Cai Z, Chen J et al 2019 ACS Appl. Mat. Interf. 11 38233
6. Han B, Paulauskas T, Key B, Peebles C, Park J S, Klie R F et al 2018 ACS Appl. Mat. Interf. 10 4313110.1021/acsami.8b09550 ↗
7. Hou P, Li F, Sun Y, Pan M, Wang X, Shao M et al 2018 ACS Sust. Chem. Eng. 6 565310.1021/acssuschemeng.8b00909 ↗
8. Han B, Key B, Lapidus S H, Garcia J C, Iddir H, Vaughey J T et al 2017 ACS Appl. Mat. Int. 9 4129110.1021/acsami.7b13597 ↗
9. Zhang H, Omenya F, Yan P, Luo L, Whittingham M S, Wang C et al 2017 ACS Energy Lett. 2 260710.1021/acsenergylett.7b00907 ↗
10. Han B, Paulauskas T, Key Peebles C, Park J S, Klie R F et al 2017 Mat. Int. 9 1476910.1021/acsami.7b00595 ↗
11. Trease N M, Seymour I D, Radin M D, Liu H, Liu H, Hy S et al 2016 Chem. Mat. 28 817010.1021/acs.chemmater.6b02797 ↗
12. Robert R, Bünzli C, Berg E J and Novák P 2015 Chem. Mat. 28 7594
13. Li C, Yang W, Hea W, Zhang X and Zhu J 2021 Energy Stor. Mat. 43 1
14. Kwon B J, Dogan F, Jokisaari J R, Key B, Bolotin I L, Paulauskas T et al 2020 J. Electrochem. Soc. 167 05050110.1149/2.0012005JES ↗
15. Zhu W, Deng M, Chen D, Zhang Z, Chai W, Chen D et al 2020 ACS Appl. Mater. Interfaces 12 3296110.1021/acsami.0c09910 ↗
16. Zhang Y, Liu G, Zhang C, Chi Q, Zhang T, Feng Y et al 2020 Chem. Eng. J. 392 12365210.1016/j.cej.2019.123652 ↗
17. Li X, Shi T, Li B, Chen X, Zhang C, Guo Z et al 2019 Mater. Des. 183 10815210.1016/j.matdes.2019.108152 ↗
18. Kang Y, Zhang Y, Shi Q, Shi H, Xue D and Shi F 2021 J. Colloid Interface Sci. 585 70510.1016/j.jcis.2020.10.050 ↗
19. Yang Y, Chen H, Zou X, Shi X, Liu W, Feng L et al 2020 ACS Appl. Mater. Interfaces 12 2484510.1021/acsami.0c05695 ↗
20. Tan L, Sun Y, Wei C, Tao Y, Tian Y, An Y et al 2021 Small 17. https://doi.org/10.1002/smll.20200771710.1002/smll.202007717 ↗
21. Liu C, Deng F, Heng Q, Cai X, Zhu R and Liserre M 2020 IEEE Trans. Ind. Electron. 1982 1
22. Pan Q, Zheng Y, Tong Z, Shi L and Tang Y 2021 Angew. Chem. 60 1183510.1002/anie.202103052 ↗
23. Tong X, Ou X, Wu N, Wang H, Li J and Tang Y 2021 Adv. Energy Mater. 1 210015110.1002/aenm.202100151 ↗
24. Yin H, Han C, Liu Q, Wu F, Zhang F and Tang Y 2021 Small 2006627 10. https://doi.org/10.1002/smll.20200662710.1002/smll.202006627 ↗
25. Handschuh Wang S, Wang T and Tang Y 2021 Small 2007529. https://doi.org/10.1002/smll.20200752910.1002/smll.202007529 ↗
26. Miao Z, Xiaohe S, Xuewu O and Yongbing T 2019 Energy Storage Mater. 16 6510.1016/j.ensm.2018.04.023 ↗
27. Chen L, Xu J, Zhang M, Rong T, Jiang Z and Li P 2021 Ceram. Int. 47 751110.1016/j.ceramint.2020.11.090 ↗
28. Li H, Xu B, Lu G, Du C and Huang N 2021 Energy Convers. Manag. 236 11406310.1016/j.enconman.2021.114063 ↗
29. Nejad R M, Berto F, Wheatley G, Tohidi M and Ma W 2021 Structures 33 171510.1016/j.istruc.2021.05.055 ↗
30. Renbing Q, Shujun W and Fengjuan X 2021 Food Res. Develop. 4 25
31. Huang J, Zhang J, Ren J and Chen H 2021 Constr. Build. Mater. 271 12187810.1016/j.conbuildmat.2020.121878 ↗
32. Huang J, Kumar G S and Sun Y 2021 Constr. Build. Mater. 276 12223010.1016/j.conbuildmat.2020.122230 ↗
33. Huang J and Wang Q A 2021 Mater. Struct. 54 110.1617/s11527-021-01647-4 ↗
34. Huang J, Sun Y and Zhang J 2021 Eng. Comput. 1. https://doi.org/10.1007/s00366-021-01305-x10.1007/s00366-021-01305-x ↗
35. Huang J, Zhang Y, Sun Y, Ren J, Zhao Z and Zhang J 2021 Constr. Build. Mater. 290 12322810.1016/j.conbuildmat.2021.123228 ↗
36. Huang J, Shiva Kumar G, Ren J, Sun Y, Li Y and Wang C 2021 Int. J. Pavement Eng. 1. https://doi.org/10.1080/10298436.2021.190580910.1080/10298436.2021.1905809 ↗
37. Yang H Q, Li Z, Jie T Q and Zhang Z Q 2018 Tunn. Undergr. Space Technol. 81 11210.1016/j.tust.2018.07.023 ↗
38. Liu B, Yang H and Karekal S 2020 Rock Mech. Rock Eng. 53 79910.1007/s00603-019-01947-w ↗
39. Yang H Q, Xing S G, Wang Q and Li Z 2018 Eng. Geol. 239 11910.1016/j.enggeo.2018.03.023 ↗
40. Yang H Q, Zeng Y Y, Lan Y F and Zhou X P 2014 Int. J. Rock Mech. Min. Sci 69 5910.1016/j.ijrmms.2014.03.003 ↗
41. Yang H, Wang Z and Song K 2020 Eng. Comput. 1. https://doi.org/10.1007/s00366-020-01217-210.1007/s00366-020-01217-2 ↗
42. Cai X, Lai L, Shen Z and Lin J 2017 J. Mater. Chem. A 5 1542310.1039/C7TA04354F ↗
43. Jaradat H M, Al-Shara S, Jaradat M M, Mustafa Z, Alsayyed O, Alquran M et al 2016 J. Comput. Theor. Nanosci. 13 908210.1166/jctn.2016.6284 ↗
44. Fan Y, Yang Z, Hua W and Liu H 2017 Adv. Energy Mater. 7 160238010.1002/aenm.201602380 ↗
45. Zhu T, Lu y, Zheng S Chen Y and Guo H, 2015 Acta 152 456
46. Gan Z, Hu G, Peng Z, Cao Y, Tong H and Du K 2019 Appl. Surf. Sci. 481 122810.1016/j.apsusc.2019.03.116 ↗
47. Kansara S, Gupta S K, Sonvane Y and Ahuja R 2019 J. Phys. Chem. C 123 1934010.1021/acs.jpcc.9b04498 ↗
48. Yang E, Ji H and Jung Y 2015 J. Phys. Chem. C 119 2637410.1021/acs.jpcc.5b09935 ↗
49. Madsen G, Singh D and BoltzTra A 2006 Compuys. Commun. 175 67
50. Alem N, Erni R, Kisielowski C, Gannett Z and Zettl A 2009 Phys. Rev. B 80 15542510.1103/PhysRevB.80.155425 ↗
51. Xiang Q, Yu J and Jaroniec M 2012 J. Am. Chem. Soc. 134 657510.1021/ja302846n ↗
52. Dalrymple B J, Mroczkowski S and Prober D E 1986 J. Cryst. Growth 74 57510.1016/0022-0248(86)90204-6 ↗
53. Hofmann W K, Lewerenz H J and Petienkofer C 1988 Solar Energy Mater. 17 16510.1016/0165-1633(88)90023-8 ↗
54. Xu K, Wang F, Wang Z, Zhan X, Wang Q, Cheng Z et al 2014 ACS Nano 8 846810.1021/nn503027k ↗
55. Tan C, Zhao W, Chaturvedi A, Fei Z, Zeng Z, Chen J et al 2016 Small 12 186610.1002/smll.201600014 ↗
56. Liu H, Liu H, Seymour I D, Chernova N, Wiaderek K M, Trease N M et al 2018 J. Mat. Chem. A 6 418910.1039/C7TA10829J ↗
57. Kimura K, Sakamoto T, Mukai T, Ikeuchi Y, Yamashita N, Onishi K et al 2018 J. Electrochem. Soc. 165 1610.1149/2.0241802jes ↗
58. Jonathan F S 2017 Ame. Mineralog. 102 240610.2138/am-2017-6176 ↗
59. Linden A 2017 Acta Crystallog. Sec. C Struc. Chem. 73 12810.1107/S2053229616015606 ↗
60. Chen A, Pikulin D I and Franz M 2017 Phys. Rev. B 95 17450510.1103/PhysRevB.95.174505 ↗
61. Hongxu D and Koenig G M 2017 J. Mat. Chem. A 5 1378510.1039/C7TA03653A ↗
62. Yang C, Manohar A K and Narayanan S R 2017 J. Electrochem. Soc. 164 41810.1149/2.1161702jes ↗
63. Samuel O, Cramer C J, Truhlar D G and Gagliardi L 2015 Chem. Rev. 115 605110.1021/cr500551h ↗
64. Adrià G, Franco M M, Branchadell V and Calhord M J 2015 J. Chem. The. Comput. 11 2714
65. Cheng N, Hu Q, Guo Y, Wang Y and Yu L 2015 ACS Appl. Mat. Interf. 7 1025810.1021/acsami.5b00814 ↗
66. Kihara S, Hartzler D, Orf G, Blankenship R and Savikhin S 2015 J. Phys. Chem. B 119 576510.1021/jp512222c ↗
67. Aleksandra Z, Lang F, Gluba M A, Albrecht S, Rappich J, Korte L et al 2015 J. Phys. Chem. Lett. 6 150410.1021/acs.jpclett.5b00407 ↗
68. Chandra S and Swathi R S 2015 J. Phys. Chem. C 119 8912
69. Guvanchmyrat P, Dinadayalane T and Leszczynski J 2015 J. Phys. Chem. A 119 119010.1021/jp511450u ↗
70. Hideo A, Fingerhut B P, Dorfman K E, Biggs J D and Mukamel S 2014 J. Ame. Chem. Soc. 136 1480110.1021/ja5063955 ↗
71. Krishna K and Naidoo K J 2014 J. Chem. Theo. Comput. 10 470810.1021/ct500373p ↗
72. Sundvall B 1983 J. Inorg. Chem. 4 190610.1021/ic00155a017 ↗
73. Terentyuk G, Panfilova E, Khanadeev V, Chumakov D, Genina E, Bashkatov A et al 2014 Nano Resear. 7 32510.1007/s12274-013-0398-3 ↗
74. Mayer M and Meyer B 1992 Ange. Chem. Int. Ed Engl. 14 1784
75. Na L, Zhao P and Astruc D 2014 Ange. Chem. Int. Ed Engl. 53 175610.1002/anie.201300441 ↗
76. Claudia P and Al-Jawfi Rashad A 2020 Nanotechnol. Lett. 12 122110.1166/nnl.2020.3226 ↗
77. Kattel S, Atanassovc P and Kiefer B 2014 Phys. Chem. Chem. Phys. 16 1380010.1039/c4cp01634c ↗
78. Le C, Kim H, Wang W, Mallapragada S K and Vaknin D 2021 J. Phys. Chem. Lett. 12 651910.1021/acs.jpclett.1c01584 ↗
79. Pu Z, Qin J, Ao B, Dong H, Shuai M and Li F 2021 Inorg. Chem. 60 766010.1021/acs.inorgchem.0c03607 ↗
80. Liu Y Z, Chen J J, Li X N and He S G 2021 J. Phys. Chem. A 125 371010.1021/acs.jpca.1c02229 ↗
81. Levin N, Lengyel J, Eckhard J F, Tschurl M and Heiz U 2020 J. Ame. Chem. Soc. 142 586210.1021/jacs.0c01306 ↗
82. Liu Z, Hou L, Li Y, Li G, Qin Z, Wu H S, Jia J et al 2020 J. Phys. Chem. A 124 92410.1021/acs.jpca.9b10659 ↗
83. Cunningham S L 1974 Phys. Rev. B 10 498810.1103/PhysRevB.10.4988 ↗
84. Leo D, Fowler G G and Watkins G D 1984 Phys. Rev. B. 29 319310.1103/PhysRevB.29.3193 ↗
85. Duke C B and Paton A 1984 J. Vac. Sci. Technol. 2 32710.1116/1.582818 ↗