Composite Functional Materials

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Research progress on Ti-based materials for MgH₂ hydrogen storage systems

Huanhuan Zhang, Yanping Fan, Shuyan Guan, Wen-Gang Cui, Mingchang Zhang, Zhenglong Li, Yuhai Dou, Jiarui Yang, Zechao Zhuang, Zhenluo Yuan, Shiqian Zhao, Dingsheng Wang, Baozhong Liu, Hongge Pan

Composite Functional Materials, 2025, 1(2): 20250201. DOI: 10.63823/20250201

Mechanism	Key effect	Application scope
Multiple valence titanium mechanism	Valence state changes of Ti³⁺/Ti⁴⁺ to catalyze the dissociation of H₂ and transport of H⁻	Ti compounds or precursors
“Hydrogen pump” effect	Interface efficiently catalyzes the dissociation/recombination of H₂	Nanoscale metal Ti or in-situ TiHₓ system
Electron transfer effect	Weakening strength of Mg-H bond through charge rearrangement	Highly dispersed Ti or forms alloy/solid solution systems

Table 1. The comparison of different reaction mechanisms.

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Fig. 1 (a, b) Amounts of publications and citations, (c) corresponding classification of research topics in publications using “Ti-based materials OR Ti materials OR Titanium-based composites”, “Magnesium hydrogen storage” as keywords since 2015.
Fig. 2 Schematic illustration of Ti-based additives on hydrogen storage of MgH₂.
Fig. 3 Mechanism characterization and technology of Ti-based supports. (a-c) MgH₂+K₂Ti₈O₁₇. Reproduced with permission [91]. Copyright 2021, Elsevier. (d-f) MgH₂/TiO₂. Reproduced with permission [93]. Copyright 2022, Springer.
Fig. 4 Investigations on multiple valence titanium mechanism: (a) MgH₂-Ni/TiO₂. Reproduced with permission [95]. Copyright 2019, Elsevier. (b) MgH₂+fl-TiO₂@C. Reproduced with permission [96]. Copyright 2019, Elsevier. (c-e) XPS characterization of various materials before and after dehydrogenation. Reproduced with permission [97]. Copyright 2022, Elsevier. (f) Ti₃C₂-based MgH₂ at different states. Reproduced with permission [98]. Copyright 2021, Elsevier. (g) Ti and Ni in MgH₂ hydrogen storage system. Reproduced with permission [99]. Copyright 2018, American Chemical Society. (h) MgH₂/TiO₂. Reproduced with permission [93]. Copyright 2022, Springer. (i) NbN doped MgH₂. Reproduced with permission [100]. Copyright 2020, Elsevier.
Fig. 5 Investigations on “Hydrogen pump” effect mechanism. (a, b) MgH₂+10 wt.% Ni@C-MXene. Reproduced with permission [101]. Copyright 2020, Elsevier. (c-e) Mg@Pt. Reproduced with permission [102]. Copyright 2019, Royal Society of Chemistry.
Fig. 6 Theoretical research of Ti-based additives on hydrogen storage based on pure DFT calculation. (a-d) The energy changes of Ti, Nb, Al, and In. Reproduced with permission [109]. Copyright 2017, Elsevier. (e-i) Mg-H, Ti-H and Ti-Mg bond of various structures. Reproduced with permission [111]. Copyright 2021, Elsevier. (j-k) Thermodynamic properties of TiH₂ in Debye temperature and heat capacity. Reproduced with permission [112]. Copyright 2020, Wiley.
Fig. 7 Theoretical research of Ti-based additives on hydrogen storage based on experimental verification guided by DFT calculation. (a) MgH₂ unit cell, Mg₁₆H₃₂ and Mg₁₅TMH₃₂ (TM = Ti or Ni). (b) Calculated dehydrogenation enthalpies and hydrogen removal energies of MgH₂-based system. (c) DSC (differential scanning calorimetry) curves of MgH₂-based materials. (d, e) Comparison of interatomic bond lengths and bond angles in MgH₂-based system. Reproduced with permission [117]. Copyright 2015, Elsevier.
Fig. 8 Corresponding information and presentation of various catalysts on hydrogen storage of MgH₂ and MgH₂-based composites. (a-c) Vanadium nanosheets. Reproduced with permission [137]. Copyright 2021, Nonferrous Metals Society of China. (d) MgH₂-PdNi, Reproduced with permission [138]. Copyright 2023, Wiley. (e) MgH₂-Ni₂P. Reproduced with permission [140]. Copyright 2022, Elsevier.
Fig. 9 Corresponding information and presentation of various catalysts on hydrogen storage of MgH₂ and MgH₂-based composites. (a) P-milling. Reproduced with permission [143]. Copyright 2017, Elsevier. (b) Mg₈₅In₅Al₅Ti₅ alloy by P-milling. Reproduced with permission [146]. Copyright 2015, Elsevier.
Fig. 10 (a-d) The corresponding information and presentation of ultrafine MgH₂ catalysts on hydrogen storage of MgH₂ and MgH₂-based composites. Reproduced with permission [148]. Copyright 2020, Royal Society of Chemistry.
Fig. 11 Corresponding information and presentation of different catalysts on hydrogen storage of MgH₂ and MgH₂-based composites. (a, b) MgH₂-TiO₂. Reproduced with permission [190]. Copyright 2022, Elsevier. (c) MgH₂@Ti-MX. Reproduced with permission [40]. Copyright 2021, American Chemical Society. (d) MgH₂/TiO₂. Reproduced with permission [93]. Copyright 2022, Springer. (e, f) MgH₂@pCNF. Reproduced with permission [192]. Copyright 2022, Elsevier.
Table 2. The comparison of different reaction strategies.
Fig. 12 Corresponding characterization from the morphology, performance and mechanism characterization of Ti-based materials. (a) Reproduced with permission [249]. Copyright 2020, Elsevier. (b, c) Reproduced with permission [251]. Copyright 2019, Royal Society of Chemistry. (d, e) 3D Ti₃C₂ MXene. Reproduced with permission [252]. Copyright 2017, American Chemical Society.
Fig. 13 Corresponding information and presentation of different catalysts on hydrogen storage of MgH₂ and MgH₂-based composites. (a, b) TiO₂ NS with exposed {001} facets. Reproduced with permission [72]. Copyright 2019, Royal Society of Chemistry. (c-f) TiO₂@C. Reproduced with permission [274]. Copyright 2018, Elsevier.
Fig. 14 Morphology, performance and mechanism characterization of TiC_x-based materials. (a, b) Some transitional metal carbides. Reproduced with permission [292]. Copyright 2021, Elsevier. (c, d) 3D Ti₃C₂ MXene. Reproduced with permission [40]. Copyright 2021, American Chemical Society.
Fig. 15 The corresponding characterization from the morphology, performance and mechanism characterization of polymetallic titanium compounds. (a-d) NbTi cluster. Reproduced with permission [299]. Copyright 2019, Royal Society of Chemistry. (e, f) TiMn₂ compound. Reproduced with permission [300]. Copyright 2019, Royal Society of Chemistry.
Fig. 16 The corresponding characterization from the morphology, performance and mechanism characterization of materials supported on Ti-based supports. (a, b) Ti₃C₂ MXene-based catalyst (Ni@Ti-MX). Reproduced with permission [315]. Copyright 2020, American Chemical Society. (c, d) few-layer Ti₃C₂T_x (FL-Ti₃C₂T_x) supporting highly dispersed nano-Ni particles. Reproduced with permission [316]. Copyright 2020, American Chemical Society. (e, f) graphene nanosheet-supported FeOOH nanodots. Reproduced with permission [318]. Copyright 2022, Springer.
Fig. 17 Corresponding characterization from the morphology, performance and mechanism characterization of Ti-based materials. (a-c) K₂Ti₆O₁₃. Reproduced with permission [333]. Copyright 2020, American Chemical Society. (d, e) Oxygen Vacancies modified Na₂Ti₃O₇. Reproduced with permission [90]. Copyright 2022, American Chemical Society. (f, g) TiNb₂O₇. Reproduced with permission [335]. Copyright 2022, Wiley.
Table 3. The performance comparison of different Ti-based materials.
Fig. 18 Final summary and future outlook of Ti-based additives on Mg-based hydrogen storage system.

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