@article{Gong2026, 
author = {Yutong Gong and Rui Yang and Huaiyu Zhang and Cheng Li and Cheng Chang and Borui Zheng and Letian Xu and Yong Wang and Junjie Wang},
title = {O-termination-induced electronic modulation in MXene-based heterostructures toward sustainable hydrogen evolution},
year = {2026},
journal = {Journal of Advanced Ceramics},
keywords = {Functional ceramics, Hydrogen evolution reaction, MXene-based heterostructures, Surface termination modulation, Electronic structure engineering},
url = {https://www.sciopen.com/article/10.26599/JAC.2026.9221323},
doi = {10.26599/JAC.2026.9221323},
abstract = {MXenes, a rapidly expanding family of two-dimensional (2D) materials derived from MAX phase ceramics, have emerged as transformative candidates for electrocatalysis. However, the inherent heterogeneity of surface terminations (e.g., -F, -O, -OH) inherited from synthesis often limits their potential for the hydrogen evolution reaction (HER). Herein, we report a facile surface engineering strategy to precisely modulate the surface chemistry of Ti3C2Tx by selectively converting detrimental -F terminations into catalytically advantageous -O groups via n-butyllithium treatment. By systematically tuning the -O/-F ratios, we demonstrate a significant enhancement in HER activity for both Pt/Ti3C2Tx and MoS2/Ti3C2Tx heterostructures. Our findings reveal that the optimized O-rich catalysts, Pt/Ti3C2Tx-9 (121 mV vs. 179 mV) and MoS2/Ti3C2Tx-9 (179 mV vs. 209 mV) achieve dramatically reduced overpotentials as compared to the parental F-rich analogues. Density functional theory (DFT) calculations combined with experimental characterizations unravel different enhancing mechanisms: enriched -O groups facilitate electron depletion from Pt nanoparticles to enhance H* adsorption, while conversely inducing electron accumulation on Mo sites to alleviate excessive H* binding. This work establishes a scalable methodology for tailoring the surface chemistry of MXene-based functional ceramics and provides profound insights into interfacial electronic modulation for highly efficient hydrogen production.}
}