SHUI Jianglan1，2，GAO Sai1 ，LIU Ruonan1 ，GENG Zhi1 ，ZHANG Xuan1，2，WU Zhihui1，2
1. School of Materials Science and Engineering， Beihang University， Beijing 100191， China；2. Tianmushan Laboratory， Hangzhou 311115， China
Abstract
Significance Hydrogen energy is widely regarded as a promising clean and renewable energy source， but its practical application is hindered by challenges in efficient and secure storage. Among various hydrogen storage materials， MXene， a type of two-dimensional material， has attracted significant attention due to its adjustable surface chemical properties， structural flexibility， and high specific surface area. This study reviews both theoretical and experimental research on MXene materials for hydrogen storage and explores the factors influencing their storage performance.
Progress This paper first examines theoretical studies on hydrogen storage in single-layer and multi-layer MXene structures. Early theoretical research by Hu et al. （2013） used density functional theory （DFT） calculations to evaluate the hydrogen storage potential of Ti2C， revealing a hydrogen storage capacity of up to 8.6 wt% under environmental conditions， meeting the target set by the US Department of Energy. In 2020， a study introduced a high-throughput screening method to identify promising hydrogen storage materials among two-dimensional nanostructures， pinpointing six ideal candidates， including C-based and B-based structures， with theoretical hydrogen weight densities exceeding 5.5 wt%. This method highlights the importance of balancing adsorption energy， thermodynamic stability， and electronic properties for effective hydrogen capture. A first-principles study in 2024 systematically analyzed how mixed and uniform surface functional groups affect the hydrogen adsorption and storage capacity of single-layer Ti3C2Tx. The study investigated various surface functional groups， including O， OH， F， and H， both individually and in combination， and evaluated their effects on hydrogen adsorption energy and capacity. Emphasis was placed on the role of transition metal elements and surface functional groups in optimizing hydrogen adsorption. Another study in 2024 utilized first-principles calculations to investigate the hydrogen adsorption behavior in multi-layer MXenes， with a focus on the effects of interlayer spacing and transition metal elements. The results indicated that interlayer spacing played a crucial role in regulating hydrogen adsorption behavior： a narrower spacing enhanced the adsorption of hydrogen molecules through Kubas-type interactions， while an expanded spacing facilitated the chemical adsorption of hydrogen atoms. At room temperature and 60 bar， multi-layer Ti2C exhibited a hydrogen storage capacity as high as 8.8 wt%， with strong physical adsorption contributing to its excellent performance. These findings highlight the potential of interlayer spacing manipulation in optimizing hydrogen storage and release kinetics. Experimental studies have further demonstrated the potential of MXene for hydrogen storage under low liquid nitrogen temperatures and near-room-temperature conditions. A research report in 2024 indicated that multi-layer Ti3C2Tx achieved an excellent hydrogen storage capacity of approximately 10.47 wt% at 77 K and 25 bar. Additionally， Shui et al. （2012） prepared partially etched multilayer Ti2CTx， which achieved 8.8 wt% hydrogen absorption at 60 bar near room temperature. The high hydrogen storage capacity was attributed to the unique nano-pump effect promoted by the fluorine surface groups and a narrow interlayer spacing of approximately 7 Å.
Conclusions and Prospects Although theoretical studies have predicted various MXene materials with high hydrogen storage potential， only a limited number have been experimentally investigated. There is an urgent need for extensive experimental research to validate and identify MXene materials with excellent hydrogen storage capacities. Combining experimental studies with advanced computational approaches， such as machine learning and high-throughput screening， can accelerate the discovery process. Additionally， these techniques offer deeper insights into the relationship between material composition， structure， and storage performance， contributing to a better understanding of MXene hydrogen storage mechanisms. Although the theoretical composition of MXene is well understood， the synthesis process often introduces defects within the layers and on the surface， along with grafted functional groups. Previous studies show that defects and functional groups significantly affect the hydrogen storage capacity of MXene by altering the interaction between hydrogen molecules and MXene surfaces—either enhancing or inhibiting storage performance. Therefore， developing techniques to precisely control and tailor these defects and functional groups is essential for optimizing the hydrogen storage performance of MXene. One key advantage of multi-layer MXene is its ability to store substantial amounts of hydrogen at near-ambient temperatures. Compared to single-layer MXene， the hydrogen storage mechanism in multi-layer MXene is more complex， with interlayer spacing emerging as a key factor. Adjusting the interlayer spacing directly affects hydrogen adsorption energy， diffusion rate， and hydrogen storage kinetics. Controlling the interlayer spacing is a crucial strategy for enhancing the hydrogen storage performance of multi-layer MXene. Future research should prioritize developing precise methods for adjusting interlayer spacing， whether through chemical modification or external factors such as pressure and temperature. By optimizing the interlayer spacing， the hydrogen storage density and cycling stability of MXene can be significantly improved， making it highly viable for practical applications. Additionally， further studies are necessary to investigate the interactions between interlayer spacing and surface functional groups to understand how these factors collectively contribute to the overall hydrogen storage performance of multi-layer MXene.
Keywords： hydrogen storage materials； MXene； density functional theory calculations； machine learning； experimental results
Get Citation: SHUI Jianglan， GAO Sai， LIU Ruonan， et al. MXene hydrogen storage： theoretical and experimental research results and future outlook［J］. China Powder Science and Technology，2025，31（5）：1−11.
Received: 2024-12-30.Revised: 2025-03-10,Online: 2025-04-03.
Funding Project: 国家重点发计划项目，编号 ：2021YFB4000601；国家自然科学基金项目，编号：U21A20328，2225903。
First Author: 水江澜（1977—），男，教授，博士，博士生导师，国家杰出青年基金获得者，研究方向为质子膜燃料电池电催化剂与膜电极、储氢材料、能源化学电催化剂。E-mail：shuijianglan@buaa.edu.cn。
DOI：10.13732/j.issn.1008-5548.2025.05.001
CLC No: TB44；TB383 Type Code: A
Serial No:1008-5548（2025）05-0001-11
