Citation: Yu-Peng TANG, Yan-Fei ZHAO, Hai-Ying YANG, Nan LI. Hydrogen Storage Capabilities of the Low-Lying Ca₂B₄ Clusters[J]. Chinese Journal of Inorganic Chemistry, ;2022, 38(7): 1391-1401. doi: 10.11862/CJIC.2022.118 shu

Hydrogen Storage Capabilities of the Low-Lying Ca₂B₄ Clusters

1.
Department of Applied chemistry, Yuncheng University, Yuncheng, Shanxi 044000, China
2.
Science Experiment Center, Yuncheng University, Yuncheng, Shanxi 044000, China
3.
State Key Laboratory of Explosion Science and Technology, School of Mechatronical Engineering, Beijing Institute of Technology, Beijing 100081, China

Corresponding author: Yu-Peng TANG, jctyp@163.com
Received Date: 16 January 2022
Revised Date: 21 April 2022

Figures(7)

The structural feature and electronic property of Ca₂B₄, as well as its potential for hydrogen storage, have been studied using density functional theory. The first, second, and fourth low-lying isomers Ca₂B₄ 10, Ca₂B₄ 02, and Ca₂B₄ 10 have high stabilities in thermodynamics and can adsorb 12, 12, and 10 H₂ molecules with respective H₂ gravimetric uptake capacity of 16.3%, 16.3%, and 14.0%, which far exceeds the target (5.5%) proposed by the US department of energy (DOE). The average absorption energies per H₂ molecule are in the range of 0.58-4.21 eV for Ca₂B₄ 01(H₂)₁₂, 0.54-3.69 eV for Ca₂B₄ 02(H₂)₁₂, and 0.10-0.12 eV for Ca₂B₄ 04(H₂)₁₀. Born-Oppenheimer molecular dynamic (BOMD) simulations indicate Ca₂B₄ 01 and Ca₂B₄ 02 are promising candidates for adsorbing hydrogen, but Ca₂B₄ 04 is not. The results of hydrogen adsorption energies with Gibbs free energy correction indicate that 12 H₂ molecules on Ca₂B₄ 01 and Ca₂B₄ 02 are energetically favorable with a wide range of temperatures at 101 325 Pa.
- hydrogen storage,
- density functional theory,
- absorption,
- molecular dynamic,
- Gibbs free energy
1. [1]
  Schlapbach L, Züttel A. Hydrogen-Storage Materials for Mobile Applications[J]. Nature, 2001,414:353-358. doi: 10.1038/35104634
2. [2]
  Sartbaeva A, Kuznetsov V L, Wells S A, Edwards P P. Hydrogen Nexus in a Sustainable Energy Future[J]. Energy Environ. Sci., 2008,1(1):79-85. doi: 10.1039/b810104n
3. [3]
  Züttel A, Remhof A, Borgschulte A, Friedrichs O. Hydrogen: The Future Energy Carrier[J]. Philos. Trans. R. Soc. London Ser. A, 2010,368(1923):3329-3342.
4. [4]
  Züttel A, Wenger P, Sudan P, Mauron P, Orimo S I. Hydrogen Density in Nanostructured Carbon, Metals and Complex Materials[J]. Mater. Sci. Eng. B, 2004,108(1/2):9-18.
5. [5]
  Graetz J. New Approaches to Hydrogen Storage[J]. Chem. Soc. Rev., 2009,38:73-82. doi: 10.1039/B718842K
6. [6]
  Jena P. Materials for Hydrogen Storage: Past, Present, and Future[J]. J. Phys. Chem. Lett., 2011,2(3):206-211. doi: 10.1021/jz1015372
7. [7]
  DOE Technical Targets for Onboard Hydrogen Storage for Light-Duty Vehicles. https://www.energy.gov/eere/fuelcells/doe-technical-targets-onboard-hydrogen-storage-light-duty-vehicles
8. [8]
  Orimo S I, Nakamori Y, Eliseo J R, Züttel A, Jensen C M. Complex Hydrides for Hydrogen Storage[J]. Chem. Rev., 2007,107(10):4111-4132. doi: 10.1021/cr0501846
9. [9]
  Grochala W, Edwards P P. Thermal Decomposition of the Non-interstitial Hydrides for Storage and Production of Hydrogen[J]. Chem. Rev., 2004,104(3):1283-1316. doi: 10.1021/cr030691s
10. [10]
  Yürüm Y, Taralp A, Veziroglu T N. Storage of Hydrogen in Nanostructured Carbon materials[J]. Int. J. Hydrogen Energy, 2009,34(9):3784-3798. doi: 10.1016/j.ijhydene.2009.03.001
11. [11]
  Yildirim T, Iñiguez J, Ciraci S. Molecular and Dissociative Adsorption of Multiple Hydrogen Molecules on Transition Metal Decorated C₆₀[J]. Phys. Rev. B, 2005,72(15):153403-153406. doi: 10.1103/PhysRevB.72.153403
12. [12]
  Sun Q, Wang Q, Jena P, Kawazoe Y. Clustering of Ti on a C₆₀ Surface and Its Effect on Hydrogen Storage[J]. J. Am. Chem. Soc., 2005,127(42):14582-14583. doi: 10.1021/ja0550125
13. [13]
  Yildirim T, Ciraci S. Titanium-Decorated Carbon Nanotubes as a Potential High-Capacity Hydrogen Storage Medium[J]. Phys. Rev. Lett., 2005,94(17):175501-175503. doi: 10.1103/PhysRevLett.94.175501
14. [14]
  Sun Q, Jena P, Wang Q, Marquez M. First-Principles Study of Hydrogen Storage on Li₁₂C₆₀[J]. J. Am. Chem. Soc., 2006,128(30):9741-9745. doi: 10.1021/ja058330c
15. [15]
  Yoon M, Yang S, Hicke C, Wang E, Geohegan D, Zhang Z. Calcium as the Superior Coating Metal in Functionalization of Carbon Fullerenes for High-Capacity Hydrogen Storage[J]. Phys. Rev. Lett., 2008,100(20):206806-206809. doi: 10.1103/PhysRevLett.100.206806
16. [16]
  Zhang Y F, Cheng X L. Hydrogen Storage Property of Alkali and Alkaline-Earth Metal Atom Decorated C 24 fullerene: A DFT Study[J]. Chem. Phys., 2018,505:26-33. doi: 10.1016/j.chemphys.2018.03.010
17. [17]
  Ren H J, Cui C X, Li X J, Liu Y J. A DFT Study of the Hydrogen Storage Potentials and Properties of Na- and Li-Doped Fullerene[J]. Int. J. Hydrogen Energy, 2017,42(1):312-321. doi: 10.1016/j.ijhydene.2016.10.151
18. [18]
  Chavéz E L, Castañeda Y P, Quiroz A G, Alvarado F C, Góngora J D, González L J. Ti-Decorated C₁₂₀ Nanotorus: A New Molecular Structure for Hydrogen Storage[J]. Int. J. Hydrogen Energy, 2017,42(51):30237-30241. doi: 10.1016/j.ijhydene.2017.08.095
19. [19]
  Ma L J, Han M, Wang J, Jia J F, Wu H S. Oligomerization of Vanadium-Acethlene Systems and Its Effect on Hydrogen Storage[J]. Int. J. Hydrogen Energy, 2017,42(20):14188-14198. doi: 10.1016/j.ijhydene.2017.04.114
20. [20]
  Tavhare P, Kalamse V, Krishna R, Titus E, Chaudhari A. Hydrogen Adsorption on Ce-Ethylene Complex Using Quantum Chemical Methods[J]. Int. J. Hydrogen Energy, 2016,41(27):11730-11735. doi: 10.1016/j.ijhydene.2015.11.172
21. [21]
  Ma L J, Jia J F, Wu H S. Computational Investigation of Hydrogen Storage on Scandium-Acetylene System[J]. Int. J. Hydrogen Energy, 2015,40(1):420-428. doi: 10.1016/j.ijhydene.2014.10.136
22. [22]
  Kalamse V, Wadnerkar N, Chaudhari A. Hydrogen Storage in C₂H₄V and C₂H₄V⁺Organometallic Compounds[J]. J. Phys. Chem. C, 2010,114(10):4704-4709. doi: 10.1021/jp910614n
23. [23]
  Durgun E, Ciraci S, Zhou W, Yildirim T. Transition-Metal-Ethylene Complexes as High-Capacity Hydrogen-Storage Media[J]. Phys. Rev. Lett., 2006,97(22):226102-226105. doi: 10.1103/PhysRevLett.97.226102
24. [24]
  Ma L J, Jia J F, Wu H S, Ren Y. Ti-η²-(C₂H₂) and HC≡C-TiH as High Capacity Hydrogen Storage Media[J]. Int. J. Hydrogen Energy, 2013,38(36):16185-16192. doi: 10.1016/j.ijhydene.2013.09.151
25. [25]
  Kalamse V, Wadnerkar N, Deshmukh A, Chaudhari A. C₂H₂M (M=Ti, Li) Complex: A Possible Hydrogen Storage Material[J]. Int. J. Hydrogen Energy, 2012,37(4):3727-3732. doi: 10.1016/j.ijhydene.2011.05.061
26. [26]
  Kalamse V, Wadnerkar N, Deshmukh A, Chaudhari A. Interaction of Molecular Hydrogen with Ni Doped Ethylene and Acetylene Complex[J]. Int. J. Hydrogen Energy, 2012,37(6):5114-5121. doi: 10.1016/j.ijhydene.2011.12.100
27. [27]
  Chakraborty A, Giri S, Chattaraj P K. Analyzing the Efficiency of M_n-(C₂H₄)(M=Sc, Ti, Fe, Ni; n=1, 2) Complexes as Effective Hydrogen Storage Materials[J]. Struct. Chem., 2011,22(4):823-837. doi: 10.1007/s11224-011-9754-7
28. [28]
  Phillips A B, Shivaram B S. High Capacity Hydrogen Absorption in Transition-Metal Ethylene Complexes: Consequences of Nanoclustering[J]. Nanotechnology, 2009,20(20):204020-204024. doi: 10.1088/0957-4484/20/20/204020
29. [29]
  Du J, Sun X, Jiang G, Zhang C. The Hydrogen Storage on Heptacoordinate Carbon motif CTi₇²⁺[J]. Int. J. Hydrogen Energy, 2016,41(26):11301-11307. doi: 10.1016/j.ijhydene.2016.05.058
30. [30]
  Venkataramanan N S, Sahara R, Mizuseki H, Kawazoe Y. Titanium-Doped Nickel Clusters TiNi_n (n=1-12): Geometry, Electronic, Magnetic, and Hydrogen Adsorption Properties[J]. J. Phys. Chem. A, 2010,114(15):5049-5057. doi: 10.1021/jp100459c
31. [31]
  Du J G, Sun X Y, Jiang G, Zhang C. Hydrogen Capability of Bimetallic Boron Cycles: A DFT and Ab Initio MD Study[J]. Int. J. Hydrogen Energy, 2019,44(13):6763-6772. doi: 10.1016/j.ijhydene.2019.01.195
32. [32]
  Guo C, Wang C. A Theoretical Study on Cage-like Clusters (C₁₂-Ti₆ and C₁₂-Ti₆²⁺) for Dihydrogen Storage[J]. Int. J. Hydrogen Energy, 2019,44(21):10763-10769. doi: 10.1016/j.ijhydene.2019.02.212
33. [33]
  Sathe R Y, Bae H, Lee H, Kumar T J D. Hydrogen Storage Capacity of Low-Lying Isomer of C₂₄ Functionalized with Ti[J]. Int. J. Hydrogen Energy, 2020,45(16):9936-9945. doi: 10.1016/j.ijhydene.2020.02.016
34. [34]
  MA L J, WANG J F, JIA J F, WU H S. Hydrogen Storage Properties of B₁₂Sc₄ and B₁₂Ti₄ Clusters[J]. Acta Phys.-Chim. Sin., 2012,28(8):1854-1860. doi: 10.3866/PKU.WHXB201205151
35. [35]
  Tai T B, Nguyen M T. A Three-Dimensional Aromatic B₆Li₈ Complex as a High Capacity Storage Material[J]. Chem. Commum., 2013,49(9):913-915. doi: 10.1039/C2CC38038B
36. [36]
  Bai H, Bai B, Zhang L, Huang W, Mu Y W, Zhai H J, Li S D. Lithium-Decorated Borospherene B₄₀: A Promising Hydrogen Storage Medium[J]. Sci. Rep., 2016,6:35518-35527. doi: 10.1038/srep35518
37. [37]
  Dong H, Hou T, Lee S T, Li Y. New Ti-Decorated B₄₀ Fullerene as a Promising Hydrogen Storage Material[J]. Sci. Rep., 2015,5:9952-9959. doi: 10.1038/srep09952
38. [38]
  Tang C M, Zhang X. The Hydrogen Storage Capacity of Sc Atoms Decorated Porous Boron Fullerene B₄₀: A DFT Study[J]. Int. J. Hydrogen Energy, 2016,41(38):16992-16999. doi: 10.1016/j.ijhydene.2016.07.118
39. [39]
  Du J G, Sun X Y, Zhang L, Zhang C Y, Jiang G. Hydrogen Storage of Li₄&B₃₆ Cluster[J]. Sci. Rep., 2018,8:1940-1945. doi: 10.1038/s41598-018-20452-8
40. [40]
  Si L, Tang C M. The Reversible Hydrogen Storage Abilities of Metal Na (Li, K, Ca, Mg, Sc, Ti, Y) Decorated All-Boron Cage B₂₈[J]. Int. J. Hydrogen Energy, 2017,42(26):16611-16619. doi: 10.1016/j.ijhydene.2017.05.181
41. [41]
  Lu Q L, Hang S G, Li Y D, Wan J G, Luo Q Q. Alkali and Alkaline-Earth Atom-Decorated B₃₈ Fullerenes and Their Potential for Hydrogen Storage[J]. Int. J. Hydrogen Energy, 2015,40(38):13022-13028. doi: 10.1016/j.ijhydene.2015.08.008
42. [42]
  Wang Y J, Xu L, Qiao L H, Ren J, Hou X R, Miao C Q. Ultra-High Capacity Hydrogen Storage of B₆Be₂ and B₈Be₂ Clusters[J]. Int. J. Hydrogen Energy, 2020,45(23):12932-12939. doi: 10.1016/j.ijhydene.2020.02.209
43. [43]
  Guo C, Wang C. Computational Investigation of Hydrogen Storage on B₅V₃[J]. Mol. Phys., 2018,116(10):1290-1296. doi: 10.1080/00268976.2018.1423710
44. [44]
  Ray S S, Sahoo S R, Sahu S. Hydrogen Storage in Scandium Doped Small Boron Clusters (B_nSc₂, n=3-10): A Density Functional Study[J]. Int. J. Hydrogen Energy, 2019,44(12):6019-6030. doi: 10.1016/j.ijhydene.2018.12.109
45. [45]
  Huang H, Wu B, Gao Q, Li P, Yang X. Structural, Electronic and Spectral Properties Referring to Hydrogen Storage Capacity in Binary Alloy ScB_n (n=1-12) Clusters[J]. Int. J. Hydrogen Energy, 2017,42(33):21086-21095. doi: 10.1016/j.ijhydene.2017.06.233
46. [46]
  Guo C, Wang C. Remarkable Hydrogen Storage on Sc₂B₄²⁺Cluster: A Computational Study[J]. Vacuum, 2018,149:134-139. doi: 10.1016/j.vacuum.2017.12.031
47. [47]
  Guo C, Wang C. The Theoretical Research of Hydrogen Storage Capacities of Cu₃B_x (x=1-4) Compounds Under Ambient Conditions[J]. Int. J. Hydrogen Energy, 2020,45(46):24947-24957. doi: 10.1016/j.ijhydene.2020.06.089
48. [48]
  Du J G, Jiang G. An Aromatic Ca₂B₈ Complex for Reversible Hydrogen Storage[J]. Int. J. Hydrogen Energy, 2021,46(36):19023-19030. doi: 10.1016/j.ijhydene.2021.03.060
49. [49]
  Lu T. Molclus Program, Version 1. 9. 9. 2, http://www.keinsci.com/research/molclus.html
50. [50]
  Adamo C, Barone V. Toward Reliable Density Functional Methods without Adjustable Parameters: The PBE0 Model[J]. J. Chem. Phys., 1999,110(13):6158-6170. doi: 10.1063/1.478522
51. [51]
  Krishnan R, Binkley J S, Seeger R, Pople J A. Self-Consistent Molecular Orbital Methods. XX. A Basis Set for Correlated Wave Functions[J]. J. Chem. Phys., 1980,72(1):650-654. doi: 10.1063/1.438955
52. [52]
  Clark T, Chandrasekhar J, Spitznagel G W, Schleyer P V. Efficient Diffuse Function-Augmented Basis Sets for Anion Calculations. Ⅲ.^* the 3-21+G Basis Set for First-Row Elements, Li-F[J]. J. Comput. Chem., 1983,4(3):294-301. doi: 10.1002/jcc.540040303
53. [53]
  Blaudeau J P, McGrath M P, Curtiss L A, Radom L. Extension of Gaussian-2(G2) Theory to Molecules Containing Third-Row Atoms K and Ca[J]. J. Chem. Phys., 1997,107(13):5016-5021. doi: 10.1063/1.474865
54. [54]
  Wang Y J, Feng L Y, Guo J C, Zhai H J. Dynamic Mg₂B₈ Cluster: A Nanoscale Compass[J]. Chem. Asian J., 2017,12(22):2899-2903. doi: 10.1002/asia.201701310
55. [55]
  Wang Y J, Guo M M, Wang G L, Miao C Q, Zhang N, Xue T D. The Structure and Chemical Bonding in Inverse Sandwich B₆Ca₂ and B₈Ca₂ Clusters: Conflicting Aromaticity vs[J]. Double Aromaticity. Phys. Chem. Chem. Phys., 2020,22(36):20362-20367. doi: 10.1039/D0CP03703F
56. [56]
  Chai J D, Gordon M H. Long-Range Corrected Hybrid Density Functionals with Damped Atom-Atom Dispersion Corrections[J]. Phys. Chem. Chem. Phys., 2008,10(44):6615-6620. doi: 10.1039/b810189b
57. [57]
  Boys S F, Bernardi F. The Calculation of Small Molecular Interactions by the Differences of Separate Total Energies. Some Procedures with Reduced Errors[J]. Mol. Phys., 1970,19(4):553-566. doi: 10.1080/00268977000101561
58. [58]
  Pople J A, Head-Gordon M. Quadratic Configuration Interaction. A General Technique for Determining Electron Correlation Energies[J]. J. Chem. Phys., 1987,87(10):5968-5975. doi: 10.1063/1.453520
59. [59]
  Hoffmann R, Schleyer P V R, Schaefer Ⅲ H F. Predicting Molecules-More Realism, Please![J]. Angew. Chem. Int. Ed., 2008,47(38):7164-7167. doi: 10.1002/anie.200801206
60. [60]
  Lu T, Chen F W. Multiwfn: A Multifunctional Wavefunction Analyzer[J]. J. Comput. Chem., 2012,33(5):580-592. doi: 10.1002/jcc.22885
1. [1]
  Maitri Bhattacharjee , Rekha Boruah Smriti , R. N. Dutta Purkayastha , Waldemar Maniukiewicz , Shubhamoy Chowdhury , Debasish Maiti , Tamanna Akhtar . Synthesis, structural characterization, bio-activity, and density functional theory calculation on Cu(Ⅱ) complexes with hydrazone-based Schiff base ligands. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1409-1422. doi: 10.11862/CJIC.20240007
2. [2]
  Xu Huang , Kai-Yin Wu , Chao Su , Lei Yang , Bei-Bei Xiao . Metal-organic framework Cu-BTC for overall water splitting: A density functional theory study. Chinese Chemical Letters, 2025, 36(4): 109720-. doi: 10.1016/j.cclet.2024.109720
3. [3]
  Peipei Sun , Jinyuan Zhang , Yanhua Song , Zhao Mo , Zhigang Chen , Hui Xu . 引入内建电场增强光载流子分离以促进H₂的生产. Acta Physico-Chimica Sinica, 2024, 40(11): 2311001-. doi: 10.3866/PKU.WHXB202311001
4. [4]
  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
5. [5]
  Tianze Wang , Junyi Ren , Dongxiang Zhang , Huan Wang , Jianjun Du , Xin-Dong Jiang , Guiling Wang . Development of functional dye with redshifted absorption based on Knoevenagel condensation at 1-site in phenyl[b]-fused BODIPY. Chinese Chemical Letters, 2024, 35(6): 108862-. doi: 10.1016/j.cclet.2023.108862
6. [6]
  Jie ZHAO , Sen LIU , Qikang YIN , Xiaoqing LU , Zhaojie WANG . Theoretical calculation of selective adsorption and separation of CO₂ by alkali metal modified naphthalene/naphthalenediyne. Chinese Journal of Inorganic Chemistry, 2024, 40(3): 515-522. doi: 10.11862/CJIC.20230385
7. [7]
  Jie ZHAO , Huili ZHANG , Xiaoqing LU , Zhaojie WANG . Theoretical calculations of CO₂ capture and separation by functional groups modified 2D covalent organic framework. Chinese Journal of Inorganic Chemistry, 2025, 41(2): 275-283. doi: 10.11862/CJIC.20240213
8. [8]
  Hao XU , Ruopeng LI , Peixia YANG , Anmin LIU , Jie BAI . Regulation mechanism of halogen axial coordination atoms on the oxygen reduction activity of Fe-N₄ site: A density functional theory study. Chinese Journal of Inorganic Chemistry, 2025, 41(4): 695-701. doi: 10.11862/CJIC.20240302
9. [9]
  Shuangliang Xie , Yuyue Chen , Qing He , Liang Chen , Jikun Yang , Shiqing Deng , Yimei Zhu , He Qi . Relaxor antiferroelectric-relaxor ferroelectric crossover in NaNbO₃-based lead-free ceramics for high-efficiency large-capacitive energy storage. Chinese Chemical Letters, 2024, 35(7): 108871-. doi: 10.1016/j.cclet.2023.108871
10. [10]
  Linghui Zou , Meng Cheng , Kaili Hu , Jianfang Feng , Liangxing Tu . Vesicular drug delivery systems for oral absorption enhancement. Chinese Chemical Letters, 2024, 35(7): 109129-. doi: 10.1016/j.cclet.2023.109129
11. [11]
  Lingyun Shen , Shenxiang Yin , Qingshu Zheng , Zheming Sun , Wei Wang , Tao Tu . A rechargeable and portable hydrogen storage system grounded on soda water. Chinese Chemical Letters, 2025, 36(3): 110580-. doi: 10.1016/j.cclet.2024.110580
12. [12]
  Meng Shan , Yongmei Yu , Mengli Sun , Shuping Yang , Mengqi Wang , Bo Zhu , Junbiao Chang . Bifunctional organocatalyst-catalyzed dynamic kinetic resolution of hemiketals for synthesis of chiral ketals via hydrogen bonding control. Chinese Chemical Letters, 2025, 36(1): 109781-. doi: 10.1016/j.cclet.2024.109781
13. [13]
  Kang Wang , Qinglin Zhou , Weijin Li . Conductive metal-organic frameworks for electromagnetic wave absorption. Chinese Journal of Structural Chemistry, 2024, 43(10): 100325-100325. doi: 10.1016/j.cjsc.2024.100325
14. [14]
  Hangwen Zheng , Ziqian Wang , HuiJie Zhang , Jing Lei , Rihui Li , Jian Yang , Haiyan Wang . Synthesis and applications of B, N co-doped carbons for zinc-based energy storage devices. Chinese Chemical Letters, 2025, 36(3): 110245-. doi: 10.1016/j.cclet.2024.110245
15. [15]
  Xixian Sun , Shengke Li , Ruibing Wang , Leyong Wang . Functional macrocyclic arenes with active binding sites inside cavity for biomimetic molecular recognition. Chinese Chemical Letters, 2025, 36(4): 110806-. doi: 10.1016/j.cclet.2024.110806
16. [16]
  Qingyun Hu , Wei Wang , Junyuan Lu , He Zhu , Qi Liu , Yang Ren , Hong Wang , Jian Hui . High-throughput screening of high energy density LiMn_1-xFe_xPO₄ via active learning. Chinese Chemical Letters, 2025, 36(2): 110344-. doi: 10.1016/j.cclet.2024.110344
17. [17]
  Yan-Jiang Li , Shu-Lei Chou , Yao Xiao . Detecting dynamic structural evolution based on in-situ high-energy X-ray diffraction technology for sodium layered oxide cathodes. Chinese Chemical Letters, 2025, 36(2): 110389-. doi: 10.1016/j.cclet.2024.110389
18. [18]
  Huanyu Liu , Gang Yu , Ruoyao Guo , Hao Qi , Jiayin Zheng , Tong Jin , Zifeng Zhao , Zuqiang Bian , Zhiwei Liu . Direct identification of energy transfer mechanism in Ce^Ⅲ-Mn^Ⅱ system by constructing molecular heteronuclear complexes. Chinese Chemical Letters, 2025, 36(2): 110296-. doi: 10.1016/j.cclet.2024.110296
19. [19]
  Xianping Du , Ying Huang , Chen Chen , Zhenhe Feng , Meng Zong . Encapsulating Si particles in multiple carbon shells with pore-rich for constructing free-standing anodes of lithium storage. Chinese Chemical Letters, 2024, 35(12): 109990-. doi: 10.1016/j.cclet.2024.109990
20. [20]
  Yufei Liu , Liang Xiong , Bingyang Gao , Qingyun Shi , Ying Wang , Zhiya Han , Zhenhua Zhang , Zhaowei Ma , Limin Wang , Yong Cheng . MOF-derived Cu based materials as highly active catalysts for improving hydrogen storage performance of Mg-Ni-La-Y alloys. Chinese Chemical Letters, 2024, 35(12): 109932-. doi: 10.1016/j.cclet.2024.109932

Get Citation

PDF

XML

Metrics

PDF Downloads(3)
Abstract views(1022)
HTML views(145)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142

Hydrogen Storage Capabilities of the Low-Lying Ca2B4 Clusters

Metrics

通讯作者: 陈斌, bchen63@163.com

Hydrogen Storage Capabilities of the Low-Lying Ca₂B₄ Clusters