Designing a titanium-based hydride hydrogen storage reactor and numerical simulation of the hydrogen absorption and desorption process

doi:10.19799/j.cnki.2095-4239.2025.0353

Abstract

Abstract:

Titanium-based hydrogen storage alloys have emerged as a prominent focus of research due to their high volumetric hydrogen storage density at room temperature, fast absorption/desorption kinetics, low operating pressures, abundant availability, and excellent reversibility. However, studies exploring the control of hydrogen absorption and desorption rates within titanium-based metal hydride reactors remain limited. To address this gap, this study presents the design and simulation of a titanium-based metal hydride hydrogen storage reactor optimized for assembly efficiency, refillability, and enhanced thermal management. Hydrogen absorption and desorption kinetic parameters of TiFe_0.8Mn_0.2 were extracted from pressure-composition-temperature (P-C-T) curves, and a three-dimensional, coupled multiphysics model integrating fluid flow, heat transfer, and reaction kinetics was developed to simulate the system's behavior under varying thermal conditions. The model was used to evaluate the influence of key design and operational variables—including hydrogen inlet and outlet pressure, spacer distance, heat transfer fluid temperature, and flow rate-on reactor performance. The results show that under the conditions of hydrogen inlet pressure of 3 MPa, initial porosity of 0.4, baffle spacing of d, and dimensionless cooling fluid temperature of 0.083, the volumetric hydrogen storage density of the reactor after saturated hydrogen absorption can reach 55.4 g/L. At a dimensionless time of 0.219, the reaction fraction of metal hydride reaches 0.95, demonstrating high energy density and fast reaction rate. Under the conditions of hydrogen outlet pressure of 0.3 MPa, baffle spacing of d, and dimensionless heating fluid temperature of 1, the hydrogen release amount at the end of the reaction reaches 88.6% of the saturated hydrogen absorption amount. At a dimensionless time of 1, the hydrogen release amount is 84.8% of the saturated hydrogen absorption amount, providing important guidance for the design of large-scale hydrogen storage devices.

Key words: reaction kinetics, numerical simulation, metal hydride reactor, heat transfer efficiency

CLC Number:

TK 02

Sizhe YUAN, Yuhao LIU, Changying ZHAO. Designing a titanium-based hydride hydrogen storage reactor and numerical simulation of the hydrogen absorption and desorption process[J]. Energy Storage Science and Technology, 2025, 14(10): 3955-3967.

Figures/Tables 14

Fig. 1

Fig. 2

Table 1

The major physical properties of calculated model[22]"

参数	TiFe_0.8Mn_0.2	H₂	Al	304不锈钢
密度 $ρ$ /(kg/m³)	6206.7	0.0899	2700	7930
比热容 $c p$ /[J/(kg $⋅$ K)]	500	14300	900	500
热导率 $k$ /[W/(m $⋅$ K)]	4	0.17	238	16.3
摩尔质量 $M$ /[kg/mol]	0.103538	0.002016
吸氢速率常数 $C a$ /s^-1	1.75
放氢速率常数 $C d$ /s^-1	42.04
吸氢活化能 $E a$ /(J/mol)	13840
放氢活化能 $E d$ /(J/mol)	27000
吸氢反应焓 $Δ H a b$ /(J/mol)	-23200
放氢反应焓 $Δ H d e$ /(J/mol)	27700
理想气体常数R/[J/(mol $⋅$ K)]		8.314
初始孔隙率 $ε 0$	0.4
体积膨胀系数 $V V 0$	1.15
渗透率 $κ$ /m²	10^-8

Table 1

Fig. 3

Fig. 4

Fig. 5

Fig. 6

Fig. 7

Fig. 8

Fig. 9

Fig. 10

Fig. 11

Fig. 12

Fig. 13

References 24

[1]	ZHAO C Y, JU S H, XUE Y, et al. China's energy transitions for carbon neutrality: Challenges and opportunities[J]. Carbon Neutrality, 2022, 1(1): 7. DOI: 10.1007/s43979-022-00010-y.
[2]	WANG T Z, CAO X J, JIAO L F. PEM water electrolysis for hydrogen production: Fundamentals, advances, and prospects[J]. Carbon Neutrality, 2022, 1(1): 21. DOI: 10.1007/s43979-022-00022-8.
[3]	刘阳. 水电解中磁流体对流对气泡行为及两相流动特性的影响[D]. 重庆: 重庆大学, 2021. DOI: 10.27670/d.cnki.gcqdu.2021.004181.
	LIU Y. Effect of MHD convection on bubble behavior and two-phase flow characteristics in water electrolysis[D]. Chongqing: Chongqing University, 2021. DOI: 10.27670/d.cnki.gcqdu. 2021. 004181.
[4]	MA T, LUTKENHAUS J L. Hydrogen power gets a boost[J]. Science, 2022, 378(6616): 138-139. DOI: 10.1126/science.ade8092.
[5]	WANG H, LIN H J, CAI W T, et al. Tuning kinetics and thermodynamics of hydrogen storage in light metal element based systems-A review of recent progress[J]. Journal of Alloys and Compounds, 2016, 658: 280-300. DOI: 10.1016/j.jallcom. 2015.10.090.
[6]	ZÜTTEL A. Hydrogen storage methods[J]. Naturwissenschaften, 2004, 91(4): 157-172. DOI: 10.1007/s00114-004-0516-x.
[7]	卢彦杉. Mg基多元储氢合金体系的热力学去稳定和循环性能研究[D]. 广州: 华南理工大学, 2017.LU Y S. Thermodynamic destabilization and cycling performance of Mg-based multicomponent hydrogen storage alloy systems[D]. Guangzhou: South China University of Technology, 2017.
[8]	JEMNI A, BEN NASRALLAH S. Study of two-dimensional heat and mass transfer during absorption in a metal-hydrogen reactor[J]. International Journal of Hydrogen Energy, 1995, 20(1): 43-52. DOI: 10.1016/0360-3199(93)E0007-8.
[9]	DING W D, YANG H G, ZHAN Q. Thermodynamics and kinetics analysis of hydrogen absorption by Zr_0.8Ti_0.2Co alloy[J]. Fusion Science and Technology, 2024, 80(2): 205-214. DOI: 10.1080/15361055.2023.2216533.
[10]	ZHAN L J, ZHOU P P, XIAO X Z, et al. Numerical simulation and experimental validation of Ti_0.95Zr_0.05Mn_0.9Cr_0.9V_0.2 alloy in a metal hydride tank for high-density hydrogen storage[J]. International Journal of Hydrogen Energy, 2022, 47(91): 38655-38670. DOI: 10.1016/j.ijhydene.2022.09.043.
[11]	YANG W, YE Y, CHENG H H, et al. Performance optimization of a U-tube heat exchanger type hydrogen storage reactor with a novel fin structure[J]. International Journal of Hydrogen Energy, 2024, 82: 272-280. DOI: 10.1016/j.ijhydene.2024.07.421.
[12]	周登波, 吴梓彬, 叶阳, 等. 耦合相变材料的LaNi₅储氢反应器性能调控研究[J]. 稀土, 2024, 45(6): 61-71.
	ZHOU D B, WU Z B, YE Y, et al. Study on performance control of LaNi₅ based hydrogen storage reactor coupled with phase change materials[J]. Chinese Rare Earths, 2024, 45(6): 61-71.
[13]	王瀚彬, 胡帅, 毕丰雷, 等. 新型波纹翅片金属氢化物反应器的放氢性能有限元分析[J]. 化工学报, 2025, 76(1): 221-230. DOI: 10. 11949/0438-1157.20240775.
	WANG H B, HU S, BI F L, et al. Desorption performance analysis of a metal hydride reactor with novel corrugated fins based on finite element method[J]. CIESC Journal, 2025, 76(1): 221-230. DOI: 10.11949/0438-1157.20240775.
[14]	LI B C, YUAN Y P, TONG L, et al. Simulation and optimization of hydrogen storage performance of a large-scale shell and tube metal hydride reactor[J]. International Journal of Hydrogen Energy, 2025, 126: 531-541. DOI: 10.1016/j.ijhydene. 2025. 04.133.
[15]	CHAISE A, DE RANGO P, MARTY P, et al. Experimental and numerical study of a magnesium hydride tank[J]. International Journal of Hydrogen Energy, 2010, 35(12): 6311-6322. DOI: 10.1016/j.ijhydene.2010.03.057.
[16]	CHIBANI A, MECHERI G, MEROUANI S, et al. Hydrogen charging in AX21 activated carbon-PCM-metal foam-based industrial-scale reactor: Numerical analysis[J]. International Journal of Hydrogen Energy, 2023, 48(82): 32025-32038. DOI: 10.1016/j.ijhydene.2023.03.049.
[17]	BAO Z W, YANG F S, WU Z, et al. Simulation studies on heat and mass transfer in high-temperature magnesium hydride reactors[J]. Applied Energy, 2013, 112: 1181-1189. DOI: 10.1016/j.apenergy.2013.04.053.
[18]	YE H, TAO Y B. A novel three-dimensional cross-arranged fin structure for performance enhancement of thermochemical heat storage[J]. Journal of Energy Storage, 2023, 61: 106828. DOI: 10.1016/j.est.2023.106828.
[19]	YE Y, LU J F, DING J, et al. Numerical simulation on the storage performance of a phase change materials based metal hydride hydrogen storage tank[J]. Applied Energy, 2020, 278: 115682. DOI: 10.1016/j.apenergy.2020.115682.
[20]	JEMNI A, BEN NASRALLAH S. Study of two-dimensional heat and mass transfer during desorption in a metal-hydrogen reactor[J]. International Journal of Hydrogen Energy, 1995, 20(11): 881-891. DOI: 10.1016/0360-3199(94)00115-G.
[21]	YE H, TAO Y B, CHANG H, et al. Topology optimization of fluid channels for thermal management of hydrogen storage and release processes in metal hydrides reactors[J]. International Journal of Hydrogen Energy, 2024, 60: 814-824. DOI: 10.1016/j.ijhydene.2024.02.062.
[22]	MA X F, DING X, HU S Y, et al. Fast reaction behaviors of AB-type Ti-Fe-Mn hydrogen storage alloys from lattice modification and in situ formed yttrium hydride[J]. Chemical Engineering Journal, 2025, 507: 160801. DOI: 10.1016/j.cej.2025.160801.
[23]	BAI X S, YANG W W, ZHANG W Y, et al. Hydrogen absorption performance of a novel cylindrical MH reactor with combined loop-type finned tube and cooling jacket heat exchanger[J]. International Journal of Hydrogen Energy, 2020, 45(52): 28100-28115. DOI: 10.1016/j.ijhydene.2020.04.209.
[24]	YE H, TAO Y B, CHANG H, et al. Structure optimization of a novel porous tree-shaped fin for improving thermochemical heat storage performance[J]. Applied Thermal Engineering, 2023, 225: 120190. DOI: 10.1016/j.applthermaleng.2023.120190.