Machine learning aided design of reversible MXene electrocatalysts for Li–air batteries

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Theoretical progress of MXenes as electrocatalysts for the hydrogen evolution reaction

Pifang Wan and Qing Tang

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Recent advances in Ti3C2Tx MXene-based composites for electrocatalytic applications

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Theoretical insights and design of MXene for aqueous batteries and supercapacitors: status, challenges, and perspectives

Jun Zhao, Ninggui Ma, Tairan Wang, Yuhang Wang, Bochun Liang, Yaqin Zhang, Shuang Luo, Yu Xiong, Qianqian Wang and Jun Fan

Nanoscale Horiz., 2025, 10, 78
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Untangling the role of single-atom substitution on the improvement of the hydrogen evolution reaction of Y2NS2 MXene in acidic media

Tarik Ouahrani, Ali Esquembre Kučukalić, Reda M. Boufatah, Ángel Morales-García and Daniel Errandonea

Phys. Chem. Chem. Phys., 2025, 27, 2240
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MXenes as emerging 2D materials for hydrogen generation: advances and future prospects

Pooja Varma, Sukanya Saha, Nithin Kumar Banoth, Appala Naidu Chokkapu, Seung Jun Lee, B. Moses Abraham, D. Amaranatha Reddy and Ujjwal Pal

J. Mater. Chem. A, 2026
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Advances and challenges in MXene-based electrocatalysts: unlocking the potential for sustainable energy conversion

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Mater. Horiz., 2024, 11, 4239
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YTaNO2 Janus MXene as an optimal electrocatalyst for the hydrogen evolution reaction

Latifa Bettadj, Reda M. Boufatah, Tarik Ouahrani, Chewki Ougherb, Ángel Morales-García, Michael Badawi and Daniel Errandonea

Phys. Chem. Chem. Phys., 2026, 28, 7063
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Strain and solvation effects on Ti3C2O–TiN heterostructures as bifunctional electrocatalysts for Li–S batteries: a first-principles study

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Phys. Chem. Chem. Phys., 2025, 27, 24899
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Heteroatom (N,Co)-doped MXene with tunable doping for enhanced hydrogen evolution reaction and energy storage

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Nanoscale, 2026, 18, 2277
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Origin of surface reconstruction via oxygen termination and improved hydrogen evolution reactions in MXenes

Kishan H. Mali, Rushikesh Pokar and Alpa Dashora

J. Mater. Chem. A, 2025, 13, 2859
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Charge self-regulation of Ti sites in Ti3C2 MXene via rich unsaturated Ti for boosted photocatalytic hydrogen generation

Ying Cao, Ping Wang, Xuefei Wang, Feng Chen and Huogen Yu

J. Mater. Chem. C, 2024, 12, 10152
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Enhancing the hydrogen evolution reaction on O-terminated Ti3C2 MXenes via dual non-metal doping: a first-principles study

Hui Li, Jianhua Hou and Qian Duan

Phys. Chem. Chem. Phys., 2026, 28, 5755
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Tailoring single-metal atom catalysts: a strategic defect engineering approach for electrochemical reduction reactions

Nitin Goyal, Fei Li and Yi-bo Hu

J. Mater. Chem. A, 2024, 12, 19685
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Recent advances in transition metal dichalcogenide-based heterostructured materials for electrochemical water splitting applications

Angappan Jayanthi and Subramaniam Jayabal

Sustainable Energy Fuels, 2025, 9, 6324
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Surface termination dependent carbon dioxide reduction reaction on Ti3C2 MXene

Ling Meng, Li-Kai Yan, Francesc Viñes and Francesc Illas

J. Mater. Chem. A, 2024, 12, 7856
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Hydrogen evolution on halogenated MXenes via surface termination engineering: a data-informed computational and experimental strategy

Ankita Kumari, Shivangi Singh, Ram Munde, Aejaz Ul Bashir, Pravin P. Ingole and Dibyajyoti Ghosh

J. Mater. Chem. A, 2025, 13, 42410
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MXene-based electrocatalysts for CO2 reduction: advances, challenges, and perspectives

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MXenes for catalysis: current developments in photocatalysis and electrocatalysis

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Unveiling selectivity trends for CO2 reduction reaction over Ti3C2Tx MXene: the key role of less-stable intermediate states and coadsorbates

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Mater. Horiz., 2025, 12, 4662
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Predicting the HER activity of SACs on MXenes with simple features and interpretable machine learning models

Chandra Chowdhury, Matteo Lovato, Giovanni Di Liberto, Francesc Viñes, Francesc Illas, Gianfranco Pacchioni and Livia Giordano

J. Mater. Chem. A, 2026, 14, 5349
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Recent advances in hydrogen spillover and reverse hydrogen spillover for the two-dimensional materials

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Materials Today Sustainability, 2025, 31, 101194
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MXene-Based Single-Atom Catalysts for Electrochemical Reduction of CO2 to Hydrocarbon Fuels

A. Athawale, B. Moses Abraham, M. V. Jyothirmai and Jayant K. Singh

J. Phys. Chem. C, 2023, 127, 24542
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N,S-doped Ti3C2 MXene quantum dots-anchored metal ruthenium: Efficient electrocatalyst for pH-universal hydrogen evolution reaction

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Journal of Colloid and Interface Science, 2025, 689, 137245
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Efficient production of syngas and lactic acid via CrB MBene/Cd0.8Zn0.2S Schottky heterojunction photocatalysis

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Applied Catalysis B: Environment and Energy, 2025, 367, 125101
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Defect and non-metallic doping co-engineering in two-dimensional transition-metal carbide-based electrocatalysts for renewable energy conversion

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Harnessing the Potential of MXenes for Electrochemical Nitrogen and Carbon Dioxide Reduction Reactions: Recent Advances Based on First-Principles Simulations

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ACS Appl. Nano Mater., 2026, 9, 3552
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Catalytic Applications of MXene-Based Materials and Their Derivatives

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ACS Omega, 2026, 11, 18525
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MXenes Surface Termination under Photoexcitation: Insights from Excited-State Pourbaix Diagrams

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ACS Appl. Mater. Interfaces, 2026, 18, 16573
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Symbolic transform optimized convolutional neural network model for high-performance prediction and analysis of MXenes hydrogen evolution reaction catalysts

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International Journal of Hydrogen Energy, 2024, 85, 200
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MXene-based hybrid materials for electrochemical and photoelectrochemical H2 generation

Jun Young Kim, Seung Hun Roh, Chengkai Xia, Uk Sim and Jung Kyu Kim

Journal of Energy Chemistry, 2024, 93, 111
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Electrochemical Stability of MXenes in Water Based on Constant Potential AIMD Simulations

Pifang Wan, Yuping Chen and Qing Tang

ChemPhysChem, 2024, 25
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Surface terminal engineering of Ti sites in Ti3C2 MXene to weaken H adsorption for efficient photocatalytic H2 evolution

Tiantian Chen, Ping Wang, Xuefei Wang and Feng Chen

International Journal of Hydrogen Energy, 2026, 202, 152869
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Atomic-Scale Insights into Electrochemical Hydrazine Oxidation on Mo2C MXene

Diwakar Singh and Kai S. Exner

Energy Fuels, 2025
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Advancing electrocatalytic urea synthesis: Insights from 2D benzenehexathiolate coordination nanosheets

Xiaorong Zhu, Xiaolei Yuan, Yijin Wang, Ming Ge and Yanfeng Tang

Journal of Catalysis, 2024, 429, 115218
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Understanding the Modulated Electrocatalytic H2 Generation Activity of Surface Functionalized Ti2C MXenes Using the Potential of Zero Charge and Electron Transfer Coefficient as Electrochemical Descriptors

Aejaz Ul Bashir and Pravin Popinand Ingole

ACS Electrochem., 2025, 1, 1055
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Six key variables in 2D MXenes for hydrogen evolution electrocatalysis

Anupma Thakur, Nithin Chandran B.S., Brian C. Wyatt, Annabelle Bedford, Mostafa Dadashi Firouzjaei, Krutarth Kamath, Muhammad Sharif Uddin and Babak Anasori

Materials Today, 2025, 88, 1
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Direct Growth of Platinum Monosulfide Nanoparticles on MXene via Single‐Source Precursor for Enhanced Hydrogen Evolution Reaction

Younghee Park, Chanwon Park, Sunyoung Shin, Da Som Song, Myung Hyun Kang, Chang Gyoun Kim, Yun Chan Kang, Sung Myung and Jongsun Lim

Small Science, 2025, 5
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First-principles study of the electrocatalytic behavior of Hf4C3 MXene

Ouarda Azzi, Tarik Ouahrani, Chewki Ougherb, David Dell’Angelo, Ángel Morales-García and Michael Badawi

Journal of Physics and Chemistry of Solids, 2026, 208, 113070
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Biocompatibility and immunomodulation of MXenes for targeted delivery of bioactive agents and drugs

Marzieh Ramezani Farani, Danial Mirzaee, Afrooz Hatami, Krishan Kumar, Seyed Majid Ghoreishian and Yun Suk Huh

Bioactive Materials, 2026, 55, 546
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Co3O4 Hybrid Electrocatalysts; Materials Description and Mechanistic Aspects Toward Hydrogen Production, Oxygen Evolution‐Reduction, and CO2 Reduction Reactions

Aneela Tahira, Mohsen Padervand, Elmuez Dawi, Umair Aftab, Shahnaz Ghasemi, Brigitte Vigolo, Matteo Tonezzer, Samina Bidmeshkipour, Masoud Baghernejad, Abdelkader Labidi, Eric Lichtfouse, Chuanyi Wang, Alberto Vomiero and Zafar Hussain Ibupoto

The Chemical Record, 2025, 25
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Modulating conjugated linkers in metal–organic frameworks toward efficient electrocatalytic hydrogen evolution reaction

Cong Wang, Yi-Fei Yang, Kai-Yue Zhao, Dong-Lai Han, Jing Song and Zhong-Min Su

Journal of Alloys and Compounds, 2026, 1059, 187183
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N-doped grazyne-supported transition metal single atoms as hydrogen evolution reaction electrocatalysts

Cong Wang, Francesc Viñes and Pablo Gamallo

International Journal of Hydrogen Energy, 2025, 193, 152428
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Optimization of hydrogen evolution performance by doping W2C with typical non-metals (NM = B, N, O, F, Si, P, S, Cl): First-principles study

Yutong Yu, Lisheng Zhong, Ke Shi, Enci Han, Rong Yang, Jianhong Peng and Yunhua Xu

Journal of Power Sources, 2026, 673, 239445
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Modulation of Hydrogen Evolution Reaction Performance of MXenes by Doped Transition Metals: Comprehensive Exploration of High-Throughput Computing and Machine Learning

Sen Lu, Zhiguo Wang, Zhikai Gao, Tiren Peng, Pei Song, Zepeng Jia, Yuhang Zhou, Hong Cui, Weizhi Tian, Rong Feng, Lingxia Jin and Hongkuan Yuan

ACS Appl. Mater. Interfaces, 2025, 17, 23795
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Synergistic Co Pd affection impart high overall water splitting efficiency to Pt/Ir-based electrocatalyst in acid

Zicong Yang, Guangshun Ran, Hui Song, Yukun Chang, Jinshu Wang and Hongyi Li

Chinese Chemical Letters, 2026, 37, 111370
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Sustainable development of MXene quantum dots-based material for energy harvesting

Nabisab Mujawar Mubarak

Journal of Environmental Chemical Engineering, 2026, 14, 121403
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Theoretical modelling of the Hydrogen evolution reaction on MXenes: A critical review

Ling Meng, Francesc Viñes and Francesc Illas

Current Opinion in Electrochemistry, 2023, 40, 101332
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2D Ti3C2T as efficient cathode electrocatalyst for hybrid electrolyte Li-air battery

Mingfu Yu, Xin Ma, Tianyu Zhang, Jie Li and Hong Sun

Materials Reports: Energy, 2025, 5, 100357
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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
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Rational design single-atom doped Ti3C2O2 MXene as a promising catalyst for hydrogen evolution reaction

Hui Li, Jianhua Hou and Qian Duan

Chemical Physics Impact, 2026, 12, 101052
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Ab initio characterization of hybrid MOF-MXenes surfaces: The case of Cu-pyridyl on Ti2CO2

A.I. Uliankina, V.A. Gorbunov and M. Calatayud

Catalysis Today, 2024, 426, 114396
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Enhancing the Hydrogen Evolution Reaction Performance of Ti3C2O2 MXene by Metal Doping

Hui Li, Jianhua Hou, Qian Duan, Ling Meng, Francesc Viñes and Francesc Illas

ChemPhysChem, 2025, 26
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Catalysis in the digital age: Unlocking the power of data with machine learning

Bokinala Moses Abraham, Mullapudi V. Jyothirmai, Priyanka Sinha, Francesc Viñes, Jayant K. Singh and Francesc Illas

WIREs Comput Mol Sci, 2024, 14
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Synergistic flower-like N-doped Co/Mo2C catalyst for hydrogen evolution reaction in universal pH and high-performance alkaline water-splitting

Hennayaka Mudiyanselage Charitha Madusanka Jayawardana, Suci Meng, Bashir Adegbemiga Yusuf, Junjie Jing, Haijun Ren, Qixuan Nie, Jimin Xie, Min Chen and Yuanguo Xu

Materials Today Chemistry, 2025, 43, 102476
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A Review on MXene Terminations

Hari Hara Sudhan Thangavelu, Changjie Huang, Florian Chabanais, Justinas Palisaitis and Per O. Å. Persson

Adv Funct Materials, 2026, 36
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Should We Overlook MXenes for Water Splitting? A Critical Review of Synthesis, Applications, and Future Prospects

Roushan Nigam Ramnath Shaw, Sachin V. Jadhav and Neetu R. Jha

Advanced Sustainable Systems, 2026, 10
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Theoretical analysis of Ni atom-doped MXene for improving the catalytic degradation performance of SF6

Long Wang, Xiangyu Wang, Yiming Yan, Hao Qiu, Xinnuo Guo, Ju Tang and Fuping Zeng

Computational and Theoretical Chemistry, 2023, 1229, 114325
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Preparation of a high-efficiency Mo-based electrocatalyst for hydrogen evolution and overall water splitting

Yuan He, Ruihua Guo, Shuaijun Yue, Guofang Zhang, Yuanyuan Liu and Tingting Sun

Journal of Power Sources, 2026, 671, 239602
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The limits of ground-state water splitting on ZnO surfaces: A density functional theory study

Raul Morales-Salvador, Stefan T. Bromley and Francesc Viñes

Catalysis Today, 2024, 441, 114850
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Engineering MXene-based electrocatalysts for efficient water splitting: Mechanistic insights, structural modulation, and future perspectives

Dipika Priyadarsini Jena, Debabrata Bhanja, Lopamudra Giri, Bikash Kumar Jena and Bishnupad Mohanty

Carbon, 2026, 252, 121339
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Multilayered Ti3C2Tx MXene as a highly active electrocatalyst for hydrogen evolution reaction

Balaji Srikanth Ragunath, B.S. Krishnaveni, Karthik Chinnathambi, Vanasundaram Natarajan, S. Devaraj and Ayyappan Sathya

International Journal of Hydrogen Energy, 2025, 187, 152078
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MXenes for hydrogen evolution and oxygen evolution reactions: Synthesis, properties, and mechanistic insights

Vaneeza Aiman, Muhammad Kashif Majeed, Muhammad Saeed, Aisha Siddiqa, Muhammad Majid, M. Asad Riaz, M. Saleh Zaman and Adil Saleem

Journal of Power Sources, 2026, 676, 239753
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Basal Plane Functionalization-Driven Catalytic Enhancement in Pristine and Metal-Incorporated MNenes for Hydrogen Evolution Reaction

David Kumar Yesudoss, Bright Ngozichukwu, Diya Mahesh, Olivia Rajagopal and Abdoulaye Djire

Energy Fuels, 2025, 39, 19892
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MXenes as Electrocatalysts for the CO2 Reduction Reaction: Recent Advances and Future Challenges

Ling Meng, Ebrahim Tayyebi, Kai S. Exner, Francesc Viñes and Francesc Illas

ChemElectroChem, 2024, 11
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The Single Atom Anchoring Strategy: Rational Design of MXene‐Based Single‐Atom Catalysts for Electrocatalysis

Lixiang Wang, Yuhai Dou, Rong Gan, Qin Zhao, Quanlei Ma, Yijing Liao, Guidan Cheng, Yan Zhang and Dingsheng Wang

Small, 2025, 21
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Machine-Learning-Driven High-Throughput Screening of Transition-Metal Atom Intercalated g-C3N4/MX2 (M = Mo, W; X = S, Se, Te) Heterostructures for the Hydrogen Evolution Reaction

M. V. Jyothirmai, Roshini Dantuluri, Priyanka Sinha, B. Moses Abraham and Jayant K. Singh

ACS Appl. Mater. Interfaces, 2024, 16, 12437
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All-fiber wearable energy harvesting and storage system based on lamellar structural MXene

Mengying Du, Guoqing Zu, Chuanyu Sun, Fan Ye and Xijia Yang

Journal of Alloys and Compounds, 2024, 1005, 176069
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Leafy ZIF‐Derived Bi‐Metallic Phosphate‐Mxene Nanocomposites for Overall Water Splitting

Rupali S. Mane, Dilkhush Zaroliwalla, Ganga Periyasamy and Neetu Jha

Small, 2025, 21
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Understanding the influence of carbon vacancy-doped 3d transition metals on the adsorption ability and hydrogen evolution activity of the β-Mo2C(100) surface: A holistic computational analysis

Yutong Yu, Lisheng Zhong, Ke Shi, Enci Han, Kai Wang, Rong Yang, Jianhong Peng and Yunhua Xu

Surfaces and Interfaces, 2025, 74, 107636
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Cation Exchange and Systematic Evaluation of M4C3Tx MXenes for Hydrogen Evolution Reaction Electrocatalysis

Anupma Thakur, Nithin Chandran B.S, Brian C. Wyatt, Priyanka Gurdev Singh, Annabelle Bedford, Srinivasa Kartik Nemani, Majid Beidaghi and Babak Anasori

Chem. Mater., 2026, 38, 117
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Unveiling the Synergy between Surface Terminations and Boron Configuration in Boron-Based Ti3C2 MXenes Electrocatalysts for Nitrogen Reduction Reaction

Ling Meng, Francesc Viñes and Francesc Illas

ACS Catal., 2024, 14, 15429
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Design Strategies of 2D MXene‐Based Materials for CO2 Electrolysis and Li–CO2 Batteries

Tai Thien Huynh, Nam Nguyen Dang and Hau Quoc Pham

Small, 2026, 22
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Coral reef-like samarium-doped nickel sulfide nanosheets for high-efficiency self-supported nickel mesh electrodes in water electrolysis

Weihuaqing Liu, Hennayaka Mudiyanselage Charitha Madusanka Jayawardana, Wendong Wang, Haijun Ren, Waleed Yaseen, Suci Meng, Changkun Xia, Liying Huang, Zhibin Luo, Jing Zhang and Yuanguo Xu

Chemical Engineering Science, 2026, 329, 123780
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A Comparative Study of Alternative Polymer Binders for the Hydrogen Evolution Reaction

Wilhelm Heinrich le Roux, Rueben Pfukwa, Jan Josef Weigand and Anzel Falch

Electrocatalysis, 2025, 16, 1020
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Surface hydroxylation mechanism of Zr2X(OH)2 (X = C, N, or B) MXenes: A promising catalyst for CO2 conversion into formic acid

Vanshree Parey, B. Moses Abraham and Jayant K. Singh

Materials Chemistry and Physics, 2023, 310, 128444
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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
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Real-Time and Wireless Transmission of a Nitrogen-Doped Ti3C2Tx Wearable Gas Sensor for Efficient Detection of Food Spoilage and Ammonia Leakage

Chao Fan, Jianhua Yang, Wangze Ni, Jian Wu, Xue Liu, Zhuoheng Li, Yongwei Zhang, Wenjing Quan, Min Zeng, Nantao Hu, Hongyi Fang, Tao Wang and Zhi Yang

ACS Sens., 2024, 9, 4870
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Hydrogen Evolution Reaction: Mechanistic Insights and Emerging Design Strategies for Efficient Catalysis

Sushmit Sen, Amrita Chatterjee and Pradip K. Maji

Advanced Sustainable Systems, 2025
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Mo3C2: Active Electrocatalysts for Spontaneous Nitrogen Reduction Reaction

Xuanyue Zhang, Shuo Wang, Likai Yan and Zhongmin Su

J. Phys. Chem. C, 2023, 127, 22530
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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
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MXene-Based Electrocatalysts for Alkaline Water Electrolysis: a Review

M. Ryabicheva, Y. Zhigalenok, M. Skakov, Y. Koyanbayev, A. Miniyazov and F. Malchik

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Doping and strain effect on the catalytic performance of Tin+1CnO2 (n = 2, 3) for hydrogen evolution reaction

Chen Kang, Congcong Li, Jiahao Zhang, Junfeng Ren and Meina Chen

International Journal of Hydrogen Energy, 2024, 78, 503
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Nitrogen embedding enhances stability and activity of single-atom motifs of MXenes under anodic polarization

Ling Meng, Samad Razzaq, Diwakar Singh, Francesc Viñes, Francesc Illas and Kai S. Exner

npj 2D Mater Appl, 2025, 9
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Stability of Single-Atom Centers of MXenes under Anodic Polarization Conditions

Ling Meng, Francesc Viñes, Francesc Illas and Kai S. Exner

J. Phys. Chem. C, 2025, 129, 9589
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Synthesis and Design Strategies of MXene Used as Catalysts

Qingxiao Zhang, Cong Zhao and Hui Li

ChemCatChem, 2024, 16
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Predicting Pt-like HER activity in 2D metal–organic frameworks

Cong Wang, Yi-Fei Yang, Kai-Yue Zhao, Xin-Yu Zhao, Yang-Guang Li, Zhong-Min Su and Hua-Qiao Tan

Applied Surface Science, 2026, 733, 166654
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Design of High-Efficiency Hydrogen Evolution Catalysts in a Chiral Crystal

Jie Zhan, Yu Cao, Junwen Lai, Jiangxu Li, Hui Ma, Song Li, Peitao Liu, Xing-Qiu Chen and Yan Sun

ACS Catal., 2024, 14, 1030
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Machine learning driven advancements in catalysis for predicting hydrogen evolution reaction activity

Priyanka Sinha, M.V. Jyothirmai, B. Moses Abraham and Jayant K. Singh

Materials Chemistry and Physics, 2024, 326, 129805
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