Citation: Yucheng Zhu, Miao Pan, Shuaijun Yang, Jianbo Zhu, Ruidong Li, Zhong Chen, Jun Hu. Electronic reconstruction unlocks concurrent ultra-auxeticity and platinum-competing catalysis in MXenes[J]. Chinese Chemical Letters, ;2026, 37(11): 111807. doi: 10.1016/j.cclet.2025.111807 shu

Electronic reconstruction unlocks concurrent ultra-auxeticity and platinum-competing catalysis in MXenes

Yucheng Zhu ^a ,
Miao Pan ^a ,
Shuaijun Yang ^a ,
Jianbo Zhu ^a ,
Ruidong Li ^{a, *,} ,
Zhong Chen ^{b, *,} ,
Jun Hu ^{a, c, *,}

a.
School of Chemical Engineering, Northwest University, Xi’an 710069, China
b.
School of Materials Science and Engineering, Nanyang Technological University, Singapore 639798, Singapore
c.
Shaanxi Longlin Nanofiber Technology Co., Ltd., Xi’an 710086, China

liruidong@nwu.edu.cn

ASZChen@ntu.edu.sg

hujun@nwu.edu.cn

Received Date: 6 July 2025
Revised Date: 21 August 2025
Accepted Date: 8 September 2025
Available Online: 8 September 2025

Figures(6)

Achieving high negative Poisson’s ratios (NPR) in atomically thin materials remains a fundamental challenge, yet critical for next-generation impact-resistant metamaterials and flexible electronics. However, achieving high NPR values in two-dimensional (2D) systems remains fundamentally challenging. Herein, we report a systematic computational exploration of NPR phenomena in monolayer M₂C MXenes (M = Sc, Ti, Zr, V, Nb, Ta, Mo), revealing an electronic hybridization-driven auxetic mechanism in Mo₂C (υ = -0.11) distinct from geometric re-entrant paradigms. Through transition metal doping, we achieve unprecedented NPR enhancement, Re-doped Mo₂C attains an ultrahigh υ = -0.59, representing a 5-fold improvement and setting a new benchmark for 2D auxetics. Crucially, these engineered systems concurrently exhibit exceptional hydrogen evolution reaction (HER) catalytic activity, with Ni-doped Mo₂C (3.13%) achieving a near-ideal ΔG_*H of -0.06 eV, surpassing platinum’s performance. Orbital reconstruction and electronic redistribution synergistically enable dual-functionality: NPR amplification and catalytic optimization within a single material platform. We propose doped MXenes as a universal design paradigm for multifunctional metamaterials, simultaneously addressing mechanical resilience and sustainable energy conversion.
- MXenes,
- Negative Poisson's ratio,
- Transition metal doping,
- Strain-induced auxeticity,
- Electrocatalysts,
- First-principles calculations
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