Applications of theoretical calculations in alkali metal-ion battery investigation
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* Corresponding authors.
E-mail addresses: xiaoxuliu@sust.edu.cn (X. Liu), ansteelmaker@163.com (X. Wang).
Citation:
Hanmei Zhang, Xiaoxu Liu, Tianyi Ji, Jianxin Ran, Yang Li, Zexiang Shen, Xiaofeng Wang. Applications of theoretical calculations in alkali metal-ion battery investigation[J]. Chinese Chemical Letters,
;2026, 37(4): 110790.
doi:
10.1016/j.cclet.2024.110790
H. Feng, Y. Han, Y. Wang, et al., J. Colloid Interface Sci. 667 (2024) 237–248.
doi: 10.1016/j.jcis.2024.04.085
B. Dunn, H. Kamath, J.M. Tarascon, Science 334 (2011) 928–935.
doi: 10.1126/science.1212741
M. Zhang, X. Liu, J. Gu, et al., Chin. Chem. Lett. 34 (2023) 108471.
doi: 10.1016/j.cclet.2023.108471
Y. Li, X. Liu, T. Ji, et al., Chin. Chem. Lett. 36 (2024) 109551.
C. Wu, H. Huang, W. Lu, et al., Adv. Sci. 7 (2020) 1902643.
doi: 10.1002/advs.201902643
T. Naren, G.C. Kuang, R. Jiang, et al., Angew. Chem. Int. Ed. 62 (2023) e202305287.
doi: 10.1002/anie.202305287
S. Huang, Z. Wu, B. Johannessen, et al., Nat. Commun. 14 (2023) 5678.
doi: 10.1038/s41467-023-41514-0
P. Qing, S. Huang, T. Naren, et al., Sci. Bull. 69 (2024) 2842–2852.
doi: 10.1016/j.scib.2024.07.021
K. Long, S. Huang, H. Wang, et al., Energy Environ. Sci. 17 (2024) 260–273.
doi: 10.1039/d3ee03185c
P. Qing, Z. Wu, A. Wang, et al., Adv. Mater. 35 (2023) 2211203.
doi: 10.1002/adma.202211203
B. Li, B. Cao, X. Zhou, et al., Chin. Chem. Lett. 34 (2023) 107832.
doi: 10.1016/j.cclet.2022.107832
Y. Yang, W. Shi, S. Leng, et al., J. Colloid Interface Sci. 628 (2022) 41–52.
doi: 10.1016/j.jcis.2022.08.041
Q. Xiao, Q. Song, K. Zheng, et al., Nano Energy 98 (2022) 107326.
doi: 10.1016/j.nanoen.2022.107326
M. Zhang, X. Liu, J. Gu, H. Wang, et al., Chin. Chem. Lett. 34 (2023) 108471.
doi: 10.1016/j.cclet.2023.108471
J. Zheng, Y. Yang, X. Fan, et al., Energy Environ. Sci. 12 (2019) 615–623.
doi: 10.1039/c8ee02836b
D. Liu, X. Huang, D. Qu, D. Zheng, et al., Nano Energy 52 (2018) 1–10.
G. Ma, K. Huang, J.-S. Ma, et al., J. Mater. Chem. A 5 (2017) 7854–7861.
doi: 10.1039/C7TA01108C
X. Zhou, L. Chen, W. Zhang, et al., Nano Lett. 19 (2019) 4965–4973.
doi: 10.1021/acs.nanolett.9b01127
S. Hussain, X. Yang, M.K. Aslam, et al., Chem. Eng. J. 391 (2020) 123595.
doi: 10.1016/j.cej.2019.123595
Chinese Society of Electrochemistry, J. Electrochem. 30 (2024) 2024121.
J. Zhang, Z. Meng, D. Yang, et al., J. Energy Chem. 68 (2022) 27–34.
doi: 10.1016/j.jechem.2021.11.033
Y. Wan, K. Song, W. Chen, et al., Angew. Chem. Int. Ed. 60 (2021) 11481–11486.
doi: 10.1002/anie.202102368
N. Verma, P. Jamdagni, A. Kumar, et al., Crit. Rev. Solid State Mater. Sci. 49 (2023) 931–972.
E. Watanabe, S.C. Chung, S.I. Nishimura, et al., Chem. Rec. 19 (2019) 792–798.
doi: 10.1002/tcr.201800125
T.T. Wu, G.L. Dai, J.J. Xu, et al., Rare Met. 42 (2023) 3269–3303.
doi: 10.1007/s12598-023-02358-1
I.D. Seymour, D.S. Middlemiss, D.M. Halat, et al., J. Am. Chem. Soc. 138 (2016) 9405–9408.
doi: 10.1021/jacs.6b05747
A. Urban, I. Matts, A. Abdellahi, et al., Adv. Energy Mater. 6 (2016) 1600488.
doi: 10.1002/aenm.201600488
Q. He, B. Yu, Z. Li, et al., Energy Environ. Mater. 2 (2019) 264–279.
doi: 10.1002/eem2.12056
B. Fadila, M. Ameri, D. Bensaid, et al., J. Magn. Magn. Mater. 448 (2018) 208–220.
doi: 10.1016/j.jmmm.2017.06.048
R. Behjatmanesh-Ardakani, Int. J. Hydrogen Energy 48 (2023) 35584–35598.
doi: 10.1016/j.ijhydene.2023.05.352
W. Zhang, P. Sun, S. Sun, J. Materiomics 3 (2017) 184–190.
doi: 10.1016/j.jmat.2016.11.009
R. Shepard, M. Smeu, J. Power Sources 472 (2020) 228096.
doi: 10.1016/j.jpowsour.2020.228096
K. Chen, M. Fehse, A. Laurita, et al., Angew. Chem. Int. Ed. 59 (2020) 3718–3723.
doi: 10.1002/anie.201914760
S. Das, S.U.D. Shamim, M.K. Hossain, et al., Appl. Surf. Sci. 600 (2022) 154173.
doi: 10.1016/j.apsusc.2022.154173
O. Breuer, A. Chakraborty, J. Liu, et al., ACS Appl. Mater. Interfaces 10 (2018) 29608–29621.
doi: 10.1021/acsami.8b09795
Y. Wu, S. Hu, R. Xu, et al., Nano Lett. 19 (2019) 1351–1358.
doi: 10.1021/acs.nanolett.8b04957
M. Yang, Q. Kong, W. Feng, W. Yao, Carbon 176 (2021) 71–82.
doi: 10.1016/j.carbon.2021.01.114
X.X. Luo, W.H. Li, H.J. Liang, et al., Angew. Chem. Int. Ed. 61 (2022) e202117661.
doi: 10.1002/anie.202117661
M. Baldoni, L. Craco, G. Seifert, et al., J. Mater. Chem. 1 (2013) 1778–1784.
doi: 10.1039/C2TA00839D
A. Mondal, M. Kaupp, J. Phys. Chem. Lett. 9 (2018) 1480–1484.
doi: 10.1021/acs.jpclett.8b00407
H. Louis, T.E. Gber, F.C. Asogwa, et al., Mater. Chem. Phys. 278 (2022) 125518.
doi: 10.1016/j.matchemphys.2021.125518
D. Chen, J.H. Wang, T.F. Chou, et al., J. Am. Chem. Soc. 139 (2017) 7071–7081.
doi: 10.1021/jacs.7b03141
Y. Lu, X. Hou, L. Miao, J. Chen, et al., Angew. Chem. Int. Ed. 58 (2019) 7020–7024.
doi: 10.1002/anie.201902185
A.J. Cohen, P. Mori-Sanchez, W. Yang, Chem. Rev. 112 (2012) 289–320.
doi: 10.1021/cr200107z
D. Vikraman, S. Hussain, Z. Abbas, et al., J. Mater. Sci. Technol. 162 (2023) 44–56.
doi: 10.1016/j.jmst.2023.03.046
Z. Liu, J. Wu, J. Zeng, et al., Adv. Energy Mater. 13 (2023) 2301471.
doi: 10.1002/aenm.202301471
M. Du, J.Z. Guo, S.H. Zheng, et al., Chin. Chem. Lett. 34 (2023) 107706.
doi: 10.1016/j.cclet.2022.07.049
R. Chen, D.S. Butenko, S. Li, et al., Chin. Chem. Lett. 35 (2024) 108358.
doi: 10.1016/j.cclet.2023.108358
Y. Wang, G. Du, D. Han, et al., J. Energy Chem. 91 (2024) 670–679.
doi: 10.1016/j.jechem.2024.01.031
M.Y. Shen, J.S. Wang, Z. Ren, et al., Adv. Funct. Mater. 33 (2023) 2303812.
doi: 10.1002/adfm.202303812
L. Sun, Z. Wu, M. Hou, J. Chen, et al., Energy Environ. Sci. 17 (2024) 210–218.
doi: 10.1039/d3ee02817h
P. Liang, K. Qi, S. Chen, et al., Angew. Chem. Int. Ed. 63 (2024) e202318186.
doi: 10.1002/anie.202318186
C. Jia, A. Duan, C. Liu, et al., Small 19 (2023) e2300518.
doi: 10.1002/smll.202300518
J. Wang, J. Kang, Z.Y. Gu, et al., Adv. Funct. Mater. 32 (2021) 2109694.
Y. Song, Y. Cui, L. Geng, et al., Adv. Energy Mater. 14 (2023) 2303207.
X. Min, J. Xiao, M. Fang, et al., Energy Environ. Sci. 14 (2021) 2186–2243.
doi: 10.1039/d0ee02917c
M.M.S. Sanad, N.K. Meselhy, H.A. El-Boraey, et al., J. Mater. Res. Technol. 23 (2023) 1528–1542.
doi: 10.1016/j.jmrt.2023.01.102
D. Wu, B. Fu, S. Wang, et al., J. Mater. Sci. 58 (2023) 7660–7672.
doi: 10.1007/s10853-023-08525-0
J. Ge, C. Ma, Y. Wan, et al., Adv. Funct. Mater. 33 (2023) 2305803.
doi: 10.1002/adfm.202305803
J. Zhang, Y. Yan, X. Wang, et al., Nat. Commun. 14 (2023) 3701.
doi: 10.1038/s41467-023-39384-7
J. Zhao, Y. Qin, L. Li, et al., Sci. Bull. 68 (2023) 593–602.
doi: 10.1016/j.scib.2023.02.029
G. Zhao, Y. Zhang, Z. Gao, et al., ACS Energy Lett. 5 (2020) 1022–1031.
doi: 10.1021/acsenergylett.0c00069
Q. Zhang, Q. Ma, R. Wang, et al., Mater. Today 65 (2023) 100–121.
doi: 10.1016/j.mattod.2023.02.027
R. Zhou, X. Wen, Z. Tang, et al., ACS Appl. Energy Mater. 7 (2024) 1756–1765.
doi: 10.1021/acsaem.3c02743
D.Y. Wang, Y. Si, J. Li, et al., J. Mater. Chem. A 7 (2019) 7423–7429.
doi: 10.1039/c9ta01273g
A. Urban, D.H. Seo, G. Ceder, npj Comput. Mater. 2 (2016) 16002.
doi: 10.1038/npjcompumats.2016.2
J. Li, M. Yang, X. Zhang, et al., ACS Appl. Mater. Interfaces 15 (2023) 8208–8216.
doi: 10.1021/acsami.2c22188
X. Liang, J.Y. Hwang, Y.K. Sun, Adv. Energy Mater. 13 (2023) 2301975.
doi: 10.1002/aenm.202301975
J. Li, Y. Zheng, K.S. Hui, et al., Energy Storage Mater 61 (2023) 102852.
doi: 10.1016/j.ensm.2023.102852
H. Cheng, Z. Ma, P. Kumar, et al., Adv. Energy Mater. 14 (2024) 2304321.
doi: 10.1002/aenm.202304321
X. Yang, M. Lin, G. Zheng, et al., Adv. Funct. Mater. 30 (2020) 2004664.
doi: 10.1002/adfm.202004664
M. Qin, Z. Zeng, X. Liu, et al., Adv. Sci. 10 (2023) e2206648.
doi: 10.1002/advs.202206648
S. Kim, J. Jung, I. Kim, et al., Energy Storage Mater. 59 (2023) 102763.
doi: 10.1016/j.ensm.2023.04.002
S. Zhong, Y. Yu, Y. Yang, et al., Angew. Chem. Int. Ed. 62 (2023) e202301169.
doi: 10.1002/anie.202301169
V. Jabbari, V. Yurkiv, M.G. Rasul, et al., Energy Storage Mater. 57 (2023) 1–13.
Y. Yan, Z. Liu, T. Wan, et al., Nat. Commun. 14 (2023) 3066.
doi: 10.1038/s41467-023-38822-w
S. Alamdar, M. Zarif, J. Mater. Chem. A 12 (2024) 17471–17482.
doi: 10.1039/d4ta00855c
T. Su, Y. Wang, Q. Zhu, et al., Chin. Chem. Lett. 35 (2024) 109191.
doi: 10.1016/j.cclet.2023.109191
X. Yin, T. Liu, X. Yin, et al., Chin. Chem. Lett. 34 (2023) 107840.
doi: 10.1016/j.cclet.2022.107840
A.H. Pasanaje, N. Singh, Nano Mater. Sci. 7 (2025) 83–89.
doi: 10.1016/j.nanoms.2024.02.008
M. Haouam, Y.Z. Abdullahi, K. Zanat, et al., Appl. Surf. Sci. 662 (2024) 160096.
doi: 10.1016/j.apsusc.2024.160096
M. Kashif Masood, J. Wang, J. Song, Y. Liu, Appl. Surf. Sci. 652 (2024) 159301.
doi: 10.1016/j.apsusc.2024.159301
B. Feng, T. Long, R. Li, et al., Chin. Chem. Lett. 36 (2024) 110273.
Y. Li, Z. Qiu, L. Huang, et al., Chin. Chem. Lett. 35 (2024) 109510.
doi: 10.1016/j.cclet.2024.109510
E. Olsson, J. Yu, H. Zhang, et al., Adv. Energy Mater. 12 (2022) 2200662.
doi: 10.1002/aenm.202200662
Y. Cai, H. Liu, H. Li, et al., Energy Mater. Devices 1 (2023) 2.
H. Xie, B. Chen, C. Liu, et al., Energy Storage Mater. 60 (2023) 102830.
doi: 10.1016/j.ensm.2023.102830
J. Wang, Y. Wang, X. Lu, et al., Adv. Mater. 36 (2024) e2308257.
doi: 10.1002/adma.202308257
Z. Wang, G. Zhang, Y. Wang, et al., Appl. Surf. Sci. 593 (2022) 153354.
doi: 10.1016/j.apsusc.2022.153354
N.V.R. Nulakani, A. Bandyopadhyay, M.A. Ali, J. Mater. Chem. C 12 (2024) 7878–7890.
doi: 10.1039/d4tc00019f
Y. Zhao, T. Sun, Q. Yin, et al., Science 334 (2011) 928–935.
doi: 10.1126/science.1212741
J. Jin, U. Schwingenschlögl, npj 2D Mater. Appl. 8 (2024) 31.
doi: 10.1038/s41699-024-00453-0
D. Sun, D. Huang, H. Wang, et al., Nano Energy 61 (2019) 361–369.
doi: 10.1016/j.nanoen.2019.04.063
C. Hou, J. Wang, W. Du, et al., J. Mater. Chem. A 7 (2019) 13460–13472.
doi: 10.1039/c9ta03551f
Z. Zheng, H.H. Wu, H. Liu, et al., ACS Nano 14 (2020) 9545–9561.
doi: 10.1021/acsnano.9b08575
E. Xu, Y. Zhang, H. Wang, et al., Chem. Eng. J. 385 (2020) 123839.
doi: 10.1016/j.cej.2019.123839
H. Jiang, S. Zhang, L. Yan, et al., Adv. Sci. 10 (2023) 2206587.
doi: 10.1002/advs.202206587
B. Xiao, G. Wu, T. Wang, et al., Nano Energy 95 (2022) 106962.
doi: 10.1016/j.nanoen.2022.106962
W. Yang, J. Zhou, S. Wang, et al., Energy Environ. Sci. 12 (2019) 1605–1612.
doi: 10.1039/c9ee00536f
J. Ru, T. He, B. Chen, et al., Angew. Chem. Int. Ed. 59 (2020) 14621–14627.
doi: 10.1002/anie.202005840
D. Kong, M. Tang, X. Wang, et al., Appl. Surf. Sci. 616 (2023) 156468.
doi: 10.1016/j.apsusc.2023.156468
M. Ma, K. Yao, Y. Wang, et al., Adv. Funct. Mater. 34 (2024) 2315662.
doi: 10.1002/adfm.202315662
Zhen Liu , Zhi-Yuan Ren , Chen Yang , Xiangyi Shao , Li Chen , Xin Li . Asymmetric alkenylation reaction of benzoxazinones with diarylethylenes catalyzed by B(C6F5)3/chiral phosphoric acid. Chinese Chemical Letters, 2024, 35(5): 108939-. doi: 10.1016/j.cclet.2023.108939
Jialin Cai , Yizhe Chen , Ruiwen Zhang , Cheng Yuan , Zeyu Jin , Yongting Chen , Shiming Zhang , Jiujun Zhang . Interfacial Pt-N coordination for promoting oxygen reduction reaction. Chinese Chemical Letters, 2025, 36(2): 110255-. doi: 10.1016/j.cclet.2024.110255
Lu Cheng , Jinghua Quan , Hongyan Li . Recent advances in antimony-based anode materials for potassium-ion batteries: Material selection, structural design and storage mechanisms. Chinese Chemical Letters, 2025, 36(9): 110685-. doi: 10.1016/j.cclet.2024.110685
Shaohua Zhang , Liyao Liu , Yingqiao Ma , Chong-an Di . Advances in theoretical calculations of organic thermoelectric materials. Chinese Chemical Letters, 2024, 35(8): 109749-. doi: 10.1016/j.cclet.2024.109749
Jia-hui Li , Jinkai Qiu , Cheng Lian . Lithium-ion rapid transport mechanism and channel design in solid electrolytes. Chinese Journal of Structural Chemistry, 2025, 44(1): 100381-100381. doi: 10.1016/j.cjsc.2024.100381
Lumin Zheng , Ying Bai , Chuan Wu . Multi-electron reaction and fast Al ion diffusion of δ-MnO2 cathode materials in rechargeable aluminum batteries via first-principle calculations. Chinese Chemical Letters, 2024, 35(4): 108589-. doi: 10.1016/j.cclet.2023.108589
Ajay Piriya Vijaya Kumar Saroja , Yuhan Wu , Yang Xu . Improving the electrocatalysts for conversion-type anodes of alkali-ion batteries. Chinese Journal of Structural Chemistry, 2025, 44(1): 100408-100408. doi: 10.1016/j.cjsc.2024.100408
Zhanheng Yan , Weiqing Su , Weiwei Xu , Qianhui Mao , Lisha Xue , Huanxin Li , Wuhua Liu , Xiu Li , Qiuhui Zhang . Carbon-based quantum dots/nanodots materials for potassium ion storage. Chinese Chemical Letters, 2025, 36(4): 110217-. doi: 10.1016/j.cclet.2024.110217
Guihuang Fang , Ying Liu , Yangyang Feng , Ying Pan , Hongwei Yang , Yongchuan Liu , Maoxiang Wu . Tuning the ion-dipole interactions between fluoro and carbonyl (EC) by electrolyte design for stable lithium metal batteries. Chinese Chemical Letters, 2025, 36(1): 110385-. doi: 10.1016/j.cclet.2024.110385
Shanyan Huang , Bi Luo , Zixun Zhang , Qi Wang , Guihui Yu , Xudong Bu , Zheng Huang , Xiaowei Wang , Wei-Li Song , Jiafeng Zhang , Shuqiang Jiao . Effect of crystal morphology of nickel-rich cathode materials on electrochemical stability and ion transport kinetics of sulfide-based all-solid-state batteries. Chinese Chemical Letters, 2026, 37(3): 110729-. doi: 10.1016/j.cclet.2024.110729
Lan Ding , Kezhen Qi , Zimo Huang , Ying Yu , Ze Yang , Sepehr Tabibi , Alireza Khataee , Lei Hao , Qitao Zhang , Vadim Popkov , Maria Kaneva , Artem Lobinsky , Zhipeng Yu , Jun Li , Amir Sultan , Kun Zheng , Gan Qu , Dandan Ma , Jian-Wen Shi , Ahmed Ismail . 2030 roadmap on two-dimensional materials for energy storage and conversion. Chinese Chemical Letters, 2026, 37(3): 112242-. doi: 10.1016/j.cclet.2025.112242
Qiong Su , Chao Hu , Sichan Li , Wenjun Huang , Jianyu Dong , Ren Song , Lan Xu , Guozhao Fang . Sodium-ion batteries at low temperature: Storage mechanism and modification strategies. Chinese Chemical Letters, 2025, 36(12): 111267-. doi: 10.1016/j.cclet.2025.111267
Yuhan Wu , Qing Zhao , Zhijie Wang . Layered vanadium oxides: Promising cathode materials for calcium-ion batteries. Chinese Journal of Structural Chemistry, 2024, 43(5): 100271-100271. doi: 10.1016/j.cjsc.2024.100271
Runjing Xu , Xin Gao , Ya Chen , Xiaodong Chen , Lifeng Cui . Research status and prospect of rechargeable magnesium ion batteries cathode materials. Chinese Chemical Letters, 2024, 35(11): 109852-. doi: 10.1016/j.cclet.2024.109852
Lubing Qin , Fang Sun , Meiyin Li , Hao Fan , Likai Wang , Qing Tang , Chundong Wang , Zhenghua Tang . Atomically Precise (AgPd)27 Nanoclusters for Nitrate Electroreduction to NH3: Modulating the Metal Core by a Ligand Induced Strategy. Acta Physico-Chimica Sinica, 2025, 41(1): 100008-0. doi: 10.3866/PKU.WHXB202403008
Xinyu Ren , Hong Liu , Jingang Wang , Jiayuan Yu . Electrospinning-derived functional carbon-based materials for energy conversion and storage. Chinese Chemical Letters, 2024, 35(6): 109282-. doi: 10.1016/j.cclet.2023.109282
Yue Zheng , Tianpeng Huang , Pengxian Han , Jun Ma , Guanglei Cui . Cathodal Li-ion interfacial transport in sulfide-based all-solid-state batteries: Challenges and improvement strategies. Chinese Journal of Structural Chemistry, 2024, 43(10): 100390-100390. doi: 10.1016/j.cjsc.2024.100390
Yue Wang , Caixia Xu , Xingtao Tian , Siyu Wang , Yan Zhao . Challenges and Modification Strategies of High-Voltage Cathode Materials for Li-ion Batteries. Chinese Journal of Structural Chemistry, 2023, 42(10): 100167-100167. doi: 10.1016/j.cjsc.2023.100167
Xiping Dong , Xuan Wang , Zhixiu Lu , Qinhao Shi , Zhengyi Yang , Xuan Yu , Wuliang Feng , Xingli Zou , Yang Liu , Yufeng Zhao . Construction of Cu-Zn Co-doped layered materials for sodium-ion batteries with high cycle stability. Chinese Chemical Letters, 2024, 35(5): 108605-. doi: 10.1016/j.cclet.2023.108605
Lingjiang Kou , Yong Wang , Jiajia Song , Taotao Ai , Wenhu Li , Mohammad Yeganeh Ghotbi , Panya Wattanapaphawong , Koji Kajiyoshi . Mini review: Strategies for enhancing stability of high-voltage cathode materials in aqueous zinc-ion batteries. Chinese Chemical Letters, 2025, 36(1): 110368-. doi: 10.1016/j.cclet.2024.110368