N-doped MXenes for tribological applications: A high-throughput DFT dataset.

Mingyang Xu, Yu Gao, Wenhao He, Zhongrong Geng, Qian Meng, Zhibin Lu

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Article in Scientific data, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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5 · Who and what money

Authors and funding

6 authors.

Mingyang XuSchool of Materials Science and Engineering, Lanzhou Jiaotong University, Lanzhou, 730070, China.

Yu GaoState Key Laboratory of Solid Lubric ation, Lanzhou Institute of Chemical Physics, Chinese Academy of Sciences, Lanzhou, 730000, China. gaoyu@licp.cas.cn.

Wenhao HeState Key Laboratory of Solid Lubric ation, Lanzhou Institute of Chemical Physics, Chinese Academy of Sciences, Lanzhou, 730000, China.

Zhongrong GengSchool of Materials Science and Engineering, Lanzhou Jiaotong University, Lanzhou, 730070, China. gzrong-1977@163.com.

Qian MengSchool of Materials Science and Engineering, Lanzhou Jiaotong University, Lanzhou, 730070, China.

Zhibin LuState Key Laboratory of Solid Lubric ation, Lanzhou Institute of Chemical Physics, Chinese Academy of Sciences, Lanzhou, 730000, China.

Funding

Chinese Academy of Sciences XDB 0470203Lanzhou Institute of Chemical Physics, Chinese Academy of Sciences 12302128Science and Technology Department of Gansu Province 22YF7GA138

6 · The paper itself

Abstract

MXenes have emerged as a prominent class of two-dimensional materials in the field of solid lubrication, and nitrogen doping has recently been identified as an effective strategy for tailoring their properties. Herein, we present a comprehensive dataset of 210 pristine and N-doped MXene structures with detailed electronic, thermodynamic, and tribological properties obtained through density functional theory (DFT). Selected properties are visualized to illustrate doping effects. This dataset not only provides fundamental insights into the interfacial behavior of MXenes but also establishes a foundational benchmark for the machine-learning-driven design of reliable, low-friction N-doped MXene coatings.

Identifiers

PMID41998007

DOI10.1038/s41597-026-07236-w

PMCPMC13272584

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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.