image: Ti3C2Tx MXene convert -F to -O terminals by an n-butyllithium strategy, achieving controllable -O/-F ratios. The resulting Pt/Ti3C2Tx-9 and MoS2/Ti3C2Tx-9 heterostructures exhibit dramatically lowered overpotentials, revealing distinct electronic modulation mechanisms: -O groups facilitate electron depletion in Pt NPs to enhance H* adsorption, while simultaneously inducing electron accumulation on Mo sites to alleviate excessive H* binding. These findings provide a clear strategy for the surface engineering of MXenes to maximize their potential in high-performance energy conversion applications.
Credit: Journal of Advanced Ceramics, Tsinghua University Press
Hydrogen energy, with its high energy density and zero carbon emissions, is a promising clean energy carrier to address the global energy crisis and meet carbon neutrality goals. Electrochemical water splitting for hydrogen evolution reaction (HER) is a key route, but its slow interfacial charge transfer and sluggish hydrogen adsorption/desorption kinetics demand high-performance electrocatalysts.
MXenes, a class of two-dimensional transition metal carbides/nitrides, offer excellent conductivity, high surface area, and tunable surface terminals (-F, -OH, -O). However, conventional LiF/HCl etching produces Ti3C2Tx MXene with abundant -F terminals, which impair electron transport and catalytic activity. In contrast, -O terminals provide stronger electronic modulation and interfacial coupling, yet the competitive effects of -F vs. -O terminals in MXene heterostructures for HER have remained underexplored.
Recently, a research team led by Professor Junjie Wang and Associate Professor Yutong Gong from Northwestern Polytechnical University, China, reported a precise surface terminal engineering strategy using n-butyllithium treatment to controllably convert -F to -O terminals on Ti3C2Tx MXene. Furthermore, it systematically investigates the effects of this terminal conversion on the HER performance and interfacial electronic structure of Pt/MXene and MoS2/MXene heterostructures, providing both theoretical and experimental foundations for the surface engineering design of MXene-based electrocatalytic materials.
The team published their work in Journal of Advanced Ceramics on May 18, 2026.
“In this report, we have developed a facile n-butyllithium treatment strategy to precisely engineer the surface terminations of Ti3C2Tx MXene by selectively converting detrimental -F groups into catalytically advantageous -O groups. This approach enables systematic modulation of the MXene surface chemistry, yielding a series of O-rich supports with tunable -O/-F ratios. When employed as substrates for Pt nanoparticles and MoS2 nanosheets, the O-enriched MXene significantly enhances the HER performance of both heterostructured catalysts in alkaline media.” said Junjie Wang, professor at School of Northwestern Polytechnical University (China), an expert whose research interests focus on the field of two-dimensional catalytic materials.
“Specifically, Pt/Ti3C2Tx-9 achieves a low overpotential of 121 mV, substantially outperforming its F-rich counterpart (179 mV), while MoS2/Ti3C2Tx-9 exhibits a reduced overpotential of 166 mV compared to 209 mV for MoS2/Ti3C2Tx. Comprehensive experimental characterization and DFT calculations reveal that the enhanced catalytic activity originates from the functional-group-induced electronic modulation at the heterojunction interface.” said Junjie Wang.
“Intriguingly, the -O groups exert opposite electronic effects on the two catalyst systems: they withdraw electrons from Pt nanoparticles, strengthening H* adsorption, while inducing electron accumulation on Mo active sites, weakening excessively strong H* adsorption. Both effects optimize the hydrogen adsorption free energy (ΔGH∗) and facilitate the Volmer-Heyrovsky reaction kinetics.” said Wang.
This work not only provides fundamental insights into the structure-property relationships governing MXene-based heterojunction catalysts but also establishes a practical and scalable strategy for tailoring surface chemistry to develop high-performance electrocatalysts for sustainable hydrogen production.
Other contributors include Rui Yang, Huaiyu Zhang, Cheng Li, Cheng Chang, Borui Zheng, Letian Xu from the School of Northwestern Polytechnical University, China.
About Author
Wang Junjie (Corresponding Author), is a Professor at the School of Materials Science and Engineering, Northwestern Polytechnical University. He also serves as Director of Xi'an Key Laboratory for Intelligent Design of Energy Catalytic Materials. Additionally. His research focuses on the development and application of material genome engineering, with a series of innovative achievements in novel catalytic and optoelectronic materials. He acts as Executive Editor of Materials and Solidification and Editorial Board Member of Journal of Advanced Ceramics. He once held the JSPS Overseas Researcher Fellowship and participated as a key member in key projects funded by the French National Research Agency (ANR) and Japan Science and Technology Agency (JST).
Currently, he has published over 100 SCI papers in top-tier journals such as Nature Catalysis, Nature Communications, Journal of the American Chemical Society, Advanced Materials and Advanced Energy Materials. His research findings have been widely reported by academic communities and media in Germany, the UK and Japan. He was awarded the Second Prize of Shaanxi Provincial Natural Science Award and the First Prize of Outstanding Scientific Research Achievements in Shaanxi Provincial Institutions of Higher Education.
Funding
This work was supported by the National Natural Science Foundation of China (22272128, 52272307, 51761135032), Shenzhen Science and Technology Program (JCYJ20230807145501003), National Key Research and Development Program of China (2022YFE0109200, 2022YFA1502900), the Natural Science Foundation of Chongqing (CSTB2022NSCQ-MSX1511), the Research Fund of the State Key Laboratory of Solidification Processing (NPU), China (2023-TS-08) are greatly appreciated.
DOI LINK：
https://doi.org/10.26599/JAC.2026.9221323
About Journal of Advanced Ceramics
Journal of Advanced Ceramics (JAC) is an international academic journal that presents the state-of-the-art results of theoretical and experimental studies on the processing, structure, and properties of advanced ceramics and ceramic-based composites. JAC is Fully Open Access, monthly published by Tsinghua University Press, and exclusively available via SciOpen. JAC’s 2024 IF is 16.6, ranking in Top 1 (1/34, Q1) among all journals in “Materials Science, Ceramics” category, and its 2024 CiteScore is 25.9 (5/130) in Scopus database. ResearchGate homepage: https://www.researchgate.net/journal/Journal-of-Advanced-Ceramics-2227-8508
Journal
Journal of Advanced Ceramics
Article Title
O-termination-induced electronic modulation in MXene-based heterostructures toward sustainable hydrogen evolution
Article Publication Date
18-May-2026