Rational design of Fe/Co-based diatomic catalysts for Li-S batteries by first-principles calculations

doi:10.1088/1674-1056/aca6da

中国物理B ›› 2023, Vol. 32 ›› Issue (3): 36803-036803.doi: 10.1088/1674-1056/aca6da

Rational design of Fe/Co-based diatomic catalysts for Li-S batteries by first-principles calculations

Xiaoya Zhang(张晓雅)¹, Yingjie Cheng(程莹洁)¹, Chunyu Zhao(赵春宇)¹, Jingwan Gao(高敬莞)¹, Dongxiao Kan(阚东晓)^2,†, Yizhan Wang(王义展)¹, Duo Qi(齐舵)³, and Yingjin Wei(魏英进)^1,‡

1 Key Laboratory of Physics and Technology for Advanced Batteries(Ministry of Education), College of Physics, Jilin University, Changchun 130012, China;
2 Advanced Materials Research Central, Northwest Institute for Non-Ferrous Metal Research, Xi'an 710016, China;
3 College of Materials Science and Engineering, Shenyang University of Chemical Technology, Shenyang 110142, China

收稿日期:2022-11-01 修回日期:2022-11-22 接受日期:2022-11-29 出版日期:2023-02-14 发布日期:2023-02-21
通讯作者: Dongxiao Kan, Yingjin Wei E-mail:dxkan1202@126.com;yjwei@jlu.edu.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 51972140 and 51903164) and the Fund from Science and Technology Department of Jilin Province, China (Grant No. 20200201069JC).

Rational design of Fe/Co-based diatomic catalysts for Li-S batteries by first-principles calculations

1 Key Laboratory of Physics and Technology for Advanced Batteries(Ministry of Education), College of Physics, Jilin University, Changchun 130012, China;
2 Advanced Materials Research Central, Northwest Institute for Non-Ferrous Metal Research, Xi'an 710016, China;
3 College of Materials Science and Engineering, Shenyang University of Chemical Technology, Shenyang 110142, China

Received:2022-11-01 Revised:2022-11-22 Accepted:2022-11-29 Online:2023-02-14 Published:2023-02-21
Contact: Dongxiao Kan, Yingjin Wei E-mail:dxkan1202@126.com;yjwei@jlu.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 51972140 and 51903164) and the Fund from Science and Technology Department of Jilin Province, China (Grant No. 20200201069JC).

摘要/Abstract

摘要： Fe/Co-based diatomic catalysts decorated on an N-doped graphene substrate are investigated by first-principles calculations to improve the electrochemical properties of Li-S batteries. Our results demonstrate that FeCoN₈@Gra not only possesses moderate adsorption energies towards Li₂S_n species, but also exhibits superior catalytic activity for both reduction and oxidation reactions of the sulfur cathode. Moreover, the metallic property of the diatomic catalysts can be well maintained after Li₂S_n adsorption, which could help the sulfur cathode to maintain high conductivity during the whole charge-discharge process. Given these exceptional properties, it is expected that FeCoN₈@Gra could be a promising diatomic catalyst for Li-S batteries and afford insights for further development of advanced Li-S batteries.

关键词: Li-S battery, diatomic catalyst, polysulfides, first-principles calculations

Abstract: Fe/Co-based diatomic catalysts decorated on an N-doped graphene substrate are investigated by first-principles calculations to improve the electrochemical properties of Li-S batteries. Our results demonstrate that FeCoN₈@Gra not only possesses moderate adsorption energies towards Li₂S_n species, but also exhibits superior catalytic activity for both reduction and oxidation reactions of the sulfur cathode. Moreover, the metallic property of the diatomic catalysts can be well maintained after Li₂S_n adsorption, which could help the sulfur cathode to maintain high conductivity during the whole charge-discharge process. Given these exceptional properties, it is expected that FeCoN₈@Gra could be a promising diatomic catalyst for Li-S batteries and afford insights for further development of advanced Li-S batteries.

Key words: Li-S battery, diatomic catalyst, polysulfides, first-principles calculations

中图分类号: (Ab initio calculations of adsorbate structure and reactions)

68.43.Bc

82.45.Jn (Surface structure, reactivity and catalysis) 88.80.ff (Batteries)

Xiaoya Zhang(张晓雅), Yingjie Cheng(程莹洁), Chunyu Zhao(赵春宇), Jingwan Gao(高敬莞), Dongxiao Kan(阚东晓), Yizhan Wang(王义展), Duo Qi(齐舵), and Yingjin Wei(魏英进). Rational design of Fe/Co-based diatomic catalysts for Li-S batteries by first-principles calculations[J]. 中国物理B, 2023, 32(3): 36803-036803.

参考文献

[1] Liu W, Liu W, Li X, Liu Y, Ogunmoroti A E, Li M, Bi M and Cui Z 2021 Resour. Conserv. Recycl. 164 105122
[2] Nitta N, Wu F, Lee J T and Yushin G 2015 Mater. Today 18 252
[3] Manthiram A, Fu Y, Chung S H, Zu C and Su Y S 2014 Chem. Rev. 114 11751
[4] Peng H J, Huang J Q, Cheng X B and Zhang Q 2017 Adv. Energy Mater. 7 1700260
[5] Liu D, Zhang C, Zhou G, Ling W Lv G, Zhi L and Yang Q H 2018 Adv. Sci. 5 1700270
[6] Yin Y X, Yao H R and Guo Y G 2016 Chin. Phys. B 25 018801
[7] Zhao J, Sun H, Dai S, Wang Y and Zhu J 2011 Nano Lett. 11 4647
[8] Zheng G, Yang Y, Cha J J, Hong S S and Cui Y 2011 Nano Lett. 11 4462
[9] Chen H L, Xiao Z J, Zhang N, Xiao S Q, Xia X G, Xi W, Wang Y C, Zhou W Y and Xie S S 2018 Chin. Phys. B 27 068101
[10] Wang D, Zhao S, Li F, He L, Zhao Y, Zhao H, Liu Y, Wei Y and Chen G 2019 ChemSusChem 12 4671
[11] Wang Z, Niu X, Xiao J, Wang C, Liu J and Gao F 2013 RSC Adv. 3 16775
[12] Xie Y, Meng Z, Cai T and Han W Q 2015 ACS Appl. Mater. 7 25202
[13] Wang D, Li F, Lian R, Xu J, Kan D, Liu Y, Chen G, Gogotsi Y and Wei Y 2019 ACS Nano 13 11078
[14] Chen X, Bai Y K, Zhao C Z, Shen X and Zhang Q 2020 Angew. Chem. Int. Ed. 59 11192
[15] Han X, Zhang Z and Xu X 2021 J. Mater. Chem. A 9 12225
[16] Zhou G, Zhao S, Wang T, Yang S Z, Johannessen B, Chen H, Liu C, Ye Y, Wu Y, Peng Y, Liu C, Jiang S P, Zhang Q and Cui Y 2020 Nano Lett. 20 1252
[17] Du Z, Chen X, Hu W, Chuang C, Xie S, Hu A, Yan W, Kong X, Wu X, Ji H and Wan L J 2019 J. Am. Chem. Soc. 141 3977
[18] Lin Q, Ding B, Chen S, Li P, Li Z, Shi Y, Dou H and Zhang X 2020 ACS Appl. Energy Mater. 3 11206
[19] Ma C, Zhang Y, Feng Y, Wang N, Zhou L, Liang C, Chen L, Lai Y, Ji X, Yan C and Wei W 2021 Adv. Mater. 33 2100171
[20] Ji S, Chen Y, Wang X, Zhang Z, Wang D and Li Y 2020 Chem. Rev. 120 11900
[21] Zhang J, Huang Q A, Wang J, Wang J, Zhang J and Zhao Y 2020 Chin. J. Catal. 41 783
[22] Zhang L, Si R, Liu H, Chen N, Wang Q, Adair K, Wang Z, Chen J, Song Z, Li J, Banis M N, Li R, Sham T K, Gu M, Liu L M, Botton G A and Sun X 2019 Nat. Commun. 10 4936
[23] Sun B, He D, Wang H B, Liu J C, Ke Z J, Cheng L and Xiao X H 2021 Chin. Phys. B 30 106102
[24] Meng Y, Li K, Xiao D, Yuan Y, Wang Y and Wu Z 2020 Int. J. Hydrog. 45 14311
[25] Hunter M A, Fischer J M T A, Yuan Q, Hankel M and Searles D J 2019 ACS Catal. 9 7660
[26] Yang L, Ma X, Xu Y Y, Xu J Y and Song Y D 2020 Int. J. Electrochem. Sci. 15 9698
[27] Lv P, Wu D H, He B L, Li X, Zhu R, Tang G, Lu Z S, Ma D W and Jia Y 2022 J. Mater. Chem. A 10 9707
[28] Li H L, Wang L B, Dai Y Z, Pu Z T, Lao Z H, Chen Y W, Wang M L, Zheng X S, Zhu J F, Zhang W H, Si R, Ma C and Zeng J 2018 Nat. Nanotechnol. 13 411
[29] Kresse G and Furthmüller J 1996 Phys. Rev. B 54 11169
[30] Perdew J, Chevary J, Vosko S, Jackson K, Pederson, Singh D and Fiolhais C 1992 Phys. Rev. B 46 6671
[31] Chadi D J 1976 Phys. Rev. B 13 5188
[32] Zhang J, Huang Q A, Wang J, Wang J, Zhang J and Zhao Y 2018 J. Mater. Chem. A 6 2107
[33] Ma D, Wang Y, Liu L and Jia Y 2021 Phys. Chem. Chem. Phys. 23 4018
[34] Xiao W S, He Q and Zhao Y 2021 Appl. Surf. Sci. 570 151213
[35] Zeng Q W, Hu R M, Chen Z B and Shang J X 2019 Mater. Res. Express 6 095620
[36] Lei B, Zhang Y Y and Du S X 2020 Chin. Phys. B 29 058104
[37] Zhao C, Xu G L, Yu Z, Zhang L, Wang I H, Mo Y X, Ren Y, Cheng L, Sun C J, Ren Y, Zuo X, Li J T, Sun S G, Amine K and Zhao T 2020 Nat. Nanotechnol. 16 166
[38] Xiao J, Hu J Z, Chen H, Vijayakumar M, Zheng J, Pan H, Walter E D, Hu M, Deng X, Feng J, Liaw B Y, Gu M, Deng Z D, Lu D, Xu S, Wang C and Liu J 2015 Nano Lett. 15 3309
[39] Zhang L, Liang P, Shu H B, Man X L, Du X Q, Chao D L, Liu Z G, Sun Y P, Wan H Z and Wang H 2018 J. Colloid Interface Sci. 529 426

Rational design of Fe/Co-based diatomic catalysts for Li-S batteries by first-principles calculations

Rational design of Fe/Co-based diatomic catalysts for Li-S batteries by first-principles calculations

RichHTML

PDF (PC)

赞

可视化

摘要/Abstract

引用本文

使用本文

参考文献

相关文章 15

Metrics

本文评价

推荐阅读 0

[1]	Chun-Sheng Hu(胡春生), Yun-Jing Wu(仵允京), Yuan-Shuo Liu(刘元硕), Shuai Fu(傅帅),Xiao-Ning Cui(崔晓宁), Yi-Hao Wang(王易昊), and Chang-Wen Zhang(张昌文). Single-layer intrinsic 2H-phase LuX₂ (X = Cl, Br, I) with large valley polarization and anomalous valley Hall effect[J]. 中国物理B, 2023, 32(3): 37306-037306.
[2]	Li-Man Xiao(肖丽蔓), Huan-Cheng Yang(杨焕成), and Zhong-Yi Lu(卢仲毅). Li₂NiSe₂: A new-type intrinsic two-dimensional ferromagnetic semiconductor above 200 K[J]. 中国物理B, 2023, 32(3): 37501-037501.
[3]	Wenyu Xiang(相文雨), Yaping Wang(王亚萍), Weixiao Ji(纪维霄), Wenjie Hou(侯文杰),Shengshi Li(李胜世), and Peiji Wang(王培吉). Prediction of one-dimensional CrN nanostructure as a promising ferromagnetic half-metal[J]. 中国物理B, 2023, 32(3): 37103-037103.
[4]	Yuan-Shuo Liu(刘元硕), Hao Sun(孙浩), Chun-Sheng Hu(胡春生), Yun-Jing Wu(仵允京), and Chang-Wen Zhang(张昌文). First-principles prediction of quantum anomalous Hall effect in two-dimensional Co₂Te lattice[J]. 中国物理B, 2023, 32(2): 27101-027101.
[5]	Gang Wu(吴刚), Lu Wang(王璐), Kuo Bao(包括), Xianli Li(李贤丽), Sheng Wang(王升), and Chunhong Xu(徐春红). Bandgap evolution of Mg₃N₂ under pressure: Experimental and theoretical studies[J]. 中国物理B, 2022, 31(6): 66205-066205.
[6]	Ruoting Zhao(赵若廷), Bangyu Xing(邢邦昱), Huimin Mu(穆慧敏), Yuhao Fu(付钰豪), and Lijun Zhang(张立军). Evaluation of performance of machine learning methods in mining structure—property data of halide perovskite materials[J]. 中国物理B, 2022, 31(5): 56302-056302.
[7]	Shan Feng(冯山), Ming Jiang(姜明), Qi-Hang Qiu(邱启航), Xiang-Hua Peng(彭祥花), Hai-Yan Xiao(肖海燕), Zi-Jiang Liu(刘子江), Xiao-Tao Zu(祖小涛), and Liang Qiao(乔梁). First-principles study of stability of point defects and their effects on electronic properties of GaAs/AlGaAs superlattice[J]. 中国物理B, 2022, 31(3): 36104-036104.
[8]	Xiuya Su(苏秀崖), Helin Qin(秦河林), Zhongbo Yan(严忠波), Dingyong Zhong(钟定永), and Donghui Guo(郭东辉). Magnetic proximity effect induced spin splitting in two-dimensional antimonene/Fe₃GeTe₂ van der Waals heterostructures[J]. 中国物理B, 2022, 31(3): 37301-037301.
[9]	Hao Wang(王皓), Yaru Yin(殷亚茹), Xiong Yang(杨雄), Yanrui Guo(郭艳蕊), Ying Zhang(张颖), Huiyu Yan(严慧羽), Ying Wang(王莹), and Ping Huai(怀平). First-principles study of two new boron nitride structures: C12-BN and O16-BN[J]. 中国物理B, 2022, 31(2): 26102-026102.
[10]	Yezhu Lv(吕叶竹), Peiji Wang(王培吉), and Changwen Zhang(张昌文). Manipulation of intrinsic quantum anomalous Hall effect in two-dimensional MoYN₂CSCl MXene[J]. 中国物理B, 2022, 31(12): 127303-127303.
[11]	Yong-Zhe Guo(郭雍哲), Yong-Heng Wang(汪永珩), Kai Huang(黄凯), Hao Yin(尹颢), and En-Lai Gao(高恩来). Extraordinary mechanical performance in charged carbyne[J]. 中国物理B, 2022, 31(12): 128102-128102.
[12]	Yan Liu(刘妍), Ping Wang(王平), Ting Yang(杨婷), Qian Wu(吴茜), Yintang Yang(杨银堂), and Zhiyong Zhang(张志勇). Steady-state and transient electronic transport properties of β-(Al_xGa_1-x)₂O₃/Ga₂O₃ heterostructures: An ensemble Monte Carlo simulation[J]. 中国物理B, 2022, 31(11): 117305-117305.
[13]	Jijun Huang(黄及军), and Xueling Lei(雷雪玲). Identification of the phosphorus-doping defect in MgS as a potential qubit[J]. 中国物理B, 2022, 31(10): 106102-106102.
[14]	Huihui He(何慧卉) and Shenyuan Yang(杨身园). First-principles study on improvement of two-dimensional hole gas concentration and confinement in AlN/GaN superlattices[J]. 中国物理B, 2022, 31(1): 17104-017104.
[15]	Chao Jin(金超), Feng-Zhu Ren(任凤竹), Wei Sun(孙伟), Jing-Yu Li(李静玉), Bing Wang(王冰), and Qin-Fen Gu(顾勤奋). Magnetoelectric coupling effect of polarization regulation in BiFeO₃/LaTiO₃ heterostructures[J]. 中国物理B, 2021, 30(7): 76105-076105.