Cutting edge(s): towards realistic modelling of MXene flakes

Néstor García-Romeral, Ángel Morales-García, Francesc Viñes and Francesc Illas

Nanoscale, 2025, 17, 22849
DOI: 10.1039/D5NR02231B

Structural and electronic properties of MXene flakes: from edge effects to bandgap evolution

Miquel Allés, Sergi Vela, Ángel Morales-García, Francesc Viñes and Carmen Sousa

Nanoscale, 2026, 18, 7749
DOI: 10.1039/D6NR00506C

DFT insights into the gas sensing performance of M2X (M = Zr, Hf; X = C, N) MXenes and their Janus derivatives for toxic gases

Muhitul Islam, Siraj Ud Daula Shamim, Bivas Kumar Dash, Aditi Ahmed Ananna, Mohammad Sadiqur Rahman, Tanu Arefin and Afiya Akter Piya

Mater. Adv., 2025, 6, 8701
DOI: 10.1039/D5MA00568J

Unraveling the high-performance mechanism of Mo2C catalysts in methylcyclohexane dehydrogenation

Somnath Chowdhury, Beena Mol Babu, Tata Sanjay Kanna Sharma, Jayasmita Jana, Seung Hyun Hur, Won Mook Choi, Jin Suk Chung and Sung Gu Kang

Applied Surface Science, 2026, 724, 165715
DOI: 10.1016/j.apsusc.2025.165715

Surface engineering of M5X4 MXenes for next-gen energy solutions

Ramanadha Mangiri, Tholkappiyan Ramachandran, Yedluri Anil Kumar, Avijit Ghosh, Abdullah G. Al-Sehemi, Akhilesh Kumar Yadav and Durai Mani

Materials Today Chemistry, 2025, 48, 102864
DOI: 10.1016/j.mtchem.2025.102864

Two-dimensional MXenes as emerging multifunctional material for next-generation and sustainable application

Kefayat Ullah, Muhammad Shah Zeb, Wasifullah Khan, Salman Alam, Amin ur Rashid and Won Chun Oh

Journal of Industrial and Engineering Chemistry, 2026, 155, 147
DOI: 10.1016/j.jiec.2025.07.058

Symmetric and asymmetric surface-terminated MXenes as low diffusion barrier anode materials for SIBs and PIBs

Tuya Dey, Bikash Chandra Gupta and Jagadish Chandra Mahato

International Journal of Hydrogen Energy, 2025, 154, 150274
DOI: 10.1016/j.ijhydene.2025.150274

Spin ordering, magnetic anisotropic energy and Néel temperature of V-based MXenes

Saqib Javaid and Akhtar Hussain

Physica B: Condensed Matter, 2025, 716, 417669
DOI: 10.1016/j.physb.2025.417669

Copper-hydroxyl interactions drive water-promoted copper surface oxidation and mobility

Shuang Li, Zhongliang Cao, Haolong Chang, Wei Zheng, Guoao Luo, Lifeng Zhang, Weiwei Zhang, Langli Luo and Xing Chen

Nat Commun, 2026
DOI: 10.1038/s41467-026-70947-6

First Principles Study of the Structure–Performance Relation of Pristine Wn+1Cn and Oxygen-Functionalized Wn+1CnO2 MXenes as Cathode Catalysts for Li-O2 Batteries

Liwei Zhu, Jiajun Wang, Jie Liu, Ruxin Wang, Meixin Lin, Tao Wang, Yuchao Zhen, Jing Xu and Lianming Zhao

Nanomaterials, 2024, 14, 666
DOI: 10.3390/nano14080666

Unveiling lithium storage potential in Zr2C and Zr2CO2 MXenes: A study of structural stability, electronic properties, and adsorption behavior

Hazem Abdelsalam, Mahmoud A.S. Sakr, Nahed H. Teleb, Ghada M. Abdelrazek, Omar H. Abd-Elkader and Qinfang Zhang

Materials Science and Engineering: B, 2025, 314, 118017
DOI: 10.1016/j.mseb.2025.118017

Investigation of work function and quantum capacitance of OH-terminated MXenes as supercapacitor electrodes: A theoretical perspective

She-Hui Yin, Xiao-Hong Li, Rui-Zhou Zhang and Hong-Ling Cui

FlatChem, 2024, 44, 100632
DOI: 10.1016/j.flatc.2024.100632

Theoretical Insights on the Mechanical Properties of M2X (M = Zr, Hf; X = C, N)

Zeyu Bo, Xing Feng, Chengcheng Zhang, Jiazhu Li, Huaguo Tang, Zhuhui Qiao and Zhijian Wu

Physica Status Solidi (b), 2026, 263
DOI: 10.1002/pssb.70211

Ionic liquids intercalation in titanium carbide MXenes: A first‐principles investigation

Shaoze Zhang, De‐en Jiang, Nan Zhou, Jiaxing Tang, Keyu Zhang, Yin Li, Junxian Hu, Changjun Peng, Honglai Liu, Bin Yang and Yaochun Yao

J Comput Chem, 2024, 45, 2294
DOI: 10.1002/jcc.27444

Effect of Co and Mn Doping on the Electronic and Magnetic Properties of XC₂ (X = Hf, Zr) MXene Monolayers: A First‐Principles Study

Emre Bölen and Meryem Derya Alyörük

Advcd Theory and Sims, 2025, 8
DOI: 10.1002/adts.202500145

Meta-analyses of the evolution of MXene synthesis for bioengineering and artificial intelligence-driven applications

Leena Regi Saleth, Mehak Gupta, Gautam Sharma, Elika Verma and Sanjiv Dhingra

Commun Mater, 2025, 6
DOI: 10.1038/s43246-025-01007-7

Refractory Metal‐Based MXenes: Cutting‐Edge Preparation and Applications

Ruiyan Sun, Ping Hu, Jin Wang, Fan Yang, Fei Zhu, Hairui Xing, Jiao Luo, Lili Gao, Kuaishe Wang and Zongyou Yin

Small, 2025, 21
DOI: 10.1002/smll.202408331

First-principles and machine-learning approaches for interpreting and predicting the properties of MXenes

José D. Gouveia, Tiago L. P. Galvão, Kais Iben Nassar and José R. B. Gomes

npj 2D Mater Appl, 2025, 9
DOI: 10.1038/s41699-025-00529-5

Mechanism-driven strengthening of MAX phase ceramics by Ti 3C 2T x MXene: A comparative study on Cr 2AlC and Ta 2AlC

Lu Liu, Mutian Zhang, Qifeng Zhuang, Xiyu Xiao, Cong Hu, Chenrui Qian, Shijie Pan, Yue He, Jiajia Wang and Guobing Ying

Journal of Advanced Ceramics, 2025, 14, 9221134
DOI: 10.26599/JAC.2025.9221134

Accurate Prediction of Adsorption and Diffusion Energies of Single Metal Atoms Supported on MXenes from Machine Learning

Daniel Dolz, Sara Pibernat, Ángel Morales-García, Francesc Viñes and Francesc Illas

npj 2D Mater Appl, 2025, 10
DOI: 10.1038/s41699-025-00638-1

MXenes Surface Termination under Photoexcitation: Insights from Excited-State Pourbaix Diagrams

Diego Ontiveros, Francesc Viñes and Carmen Sousa

ACS Appl. Mater. Interfaces, 2026, 18, 16573
DOI: 10.1021/acsami.6c00715