Multistep screening of transition-metal-based homonuclear double-atom catalysts to unravel the electronic origin of their activity and selectivity challenges for nitrogen reduction

Anjumun Rasool and Manzoor Ahmad Dar

Catal. Sci. Technol., 2024, 14, 5687
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A theoretical study on the ORR electrocatalytic activity of axial ligand modified cobalt polyphthalocyanine

Guilin Wang, Xiaoli Yang, Ruiying Wang and Jianfeng Jia

Phys. Chem. Chem. Phys., 2023, 25, 27342
DOI: 10.1039/D3CP03707J

Ultrafine NiCo alloy nanoparticles supported on biomass chitin-derived 3D porous carbon substrates as bifunctional catalysts for the ORR and OER

Wenting Liu, Feng Wang, Xiaoyu Wu and Zhenzhen Wu

New J. Chem., 2025, 49, 5981
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Unique 2D TMXTe monolayers (TM = Ti, Zr, Hf; X = Si, Ge) as high-efficiency electrocatalysts for the oxygen reduction reaction: a theoretical study

Wansuyun Shang, Wenqiong Gou, Mingyue Lv, Guangtao Yu, E Yang, Lizhi Jiang and Wei Chen

Phys. Chem. Chem. Phys., 2025, 27, 25876
DOI: 10.1039/D5CP04045K

Ir single atoms and nanoclusters anchored on Ni aerogels for enhanced alkaline water oxidation: unravelling the Ir coordination environment and the Ir–Ni synergistic effect

Jiacheng Chen, Zihao Xie, Chengyu Guo, Xianxing Zhou, Xiufang Wang and Zhenghua Tang

J. Mater. Chem. A, 2026, 14, 2931
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Transition Metal Atoms Supported by a NbSSe Monolayer for Electrocatalytic Oxygen Reduction/Evolution Reactions

Junkai Xu, Xiaoxue Yu, Yuebo Gao, Yunhao Wang, Jianjun Fang, Jing Li, Xianfang Yue and A. J. C. Varandas

J. Phys. Chem. C, 2025, 129, 4415
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Synergizing Energy Storage: Copper Cobalt Oxide Integrated Nitrogen-Doped Carbon Spheres for Advanced Zinc–Air Batteries

Hari Prasaad Somasundharam, Nadar Allwyn, Marappan Sathish and Sakkarapalayam Murugesan Senthil Kumar

ACS Appl. Energy Mater., 2025, 8, 11688
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Density Functional Theory Screening on TM-Net-Graphene Single-Atom Electrocatalysts for High-Performance Oxygen Reduction and Evolution Reactions

Jianjun Fang, Yuebo Gao, Tongmeng Xing, Qiuyan Xiang, Chenkun Li, Rongxing Zhang, Yu Wu, A. J. C. Varandas and Jing Li

J. Phys. Chem. C, 2025, 129, 16114
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A Comprehensive Pyrolysis Mechanism of Binuclear Chromium-Based Complexes for Superior OER Activity

Meixing Gan, Li Li, Xixian Yang, Hongwei Rong, Zheng Wang, Yuebin Li, Yuexing Zhang, Xueli Chen and Xu Peng

ACS Appl. Mater. Interfaces, 2024, 16, 28664
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The application and research progress of d-band center theory in the field of water electrolysis

Kui Li, Zhiwei Tao, Xinxia Ma, Jiang Wu, Tianyu Wu, Chengjie Guo, Yumin Qi, Jinlei Yu, Jiaqi Zheng and Jishun Xue

International Journal of Hydrogen Energy, 2025, 132, 183
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Tri-coordinated transition metal-embedded C60 fullerene: A high-performance bifunctional catalyst for oxygen reduction/evolution reactions

Jing Li, Rongxing Zhang, Yu Wu, Xianfang Yue, A.J.C. Varandas, Junkai Xu and Jianjun Fang

Molecular Catalysis, 2026, 596, 115915
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Cobalt Phosphate Interlayer to Enhance the Activity and Stability of the NiFe-LDH Anode in an Anion Exchange Membrane Water Electrolyzer

Lipeng Zhang, Qingqing Lv, Yang Wang, Yufeng Zhang, Yongsheng Wang, Chengjin Chen, Haiyong Wang, Wei Zhu and Zhongbin Zhuang

ACS Appl. Mater. Interfaces, 2025, 17, 68009
DOI: 10.1021/acsami.5c19336

Catalytic effect of hydroxyl modified PTI/LiCl supported monatomic and diatomic catalysts on oxygen evolution reaction

Weichao Xue and Wei Lin

Journal of Colloid and Interface Science, 2025, 700, 138319
DOI: 10.1016/j.jcis.2025.138319

First-principles calculations concerning ferromagnetism in Q-carbon

Qiang Yue, Takayoshi Yokoya and Yuji Muraoka

Diamond and Related Materials, 2025, 151, 111807
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Biaxila strain modulated high anisotropic gas-sensing performance of C5N-based two-dimensional devices: A first-principles study

Hui Li, Zhengfang Liu, Guogang Liu, Ning Yang, Qingping Wu, Xianbo Xiao and Tong Chen

Surfaces and Interfaces, 2024, 48, 104277
DOI: 10.1016/j.surfin.2024.104277

Theoretical investigation of cobalt cluster size on adsorption kinetics in Fischer-Tropsch synthesis

Somayyeh Veiskarami, Ehsan Saljoughi, Ali Nakhaei Pour and Ali Mohammadi

Surfaces and Interfaces, 2024, 52, 104782
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Theoretical Study on ORR/OER Bifunctional Catalytic Activity of Axial Functionalized Iron Polyphthalocyanine

Guilin Wang, Xiaoqin Feng, Rongrong Ren, Yuxin Wang, Jie Meng and Jianfeng Jia

Molecules, 2023, 29, 210
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Atomic-scale insights into the dual-functional catalytic mechanism of Pd clusters on crystalline carbon nitride

Weichao Xue and Wei Lin

The Journal of Chemical Physics, 2026, 164
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State-of-health estimation and thermal runaway gases adsorption correction for lithium-ion batteries: A DFT study

Jinjie Wang, Zhiyu Chen, Peng Wang, Yuan Zhang, Lijun Yang, Ping Wang and Luqi Tao

Colloids and Surfaces A: Physicochemical and Engineering Aspects, 2025, 704, 135456
DOI: 10.1016/j.colsurfa.2024.135456

Gas sensitivity research of transition metal (Fe, Zr, Ta, Tc) doped boron nitride nanosheets to indoor toxic gases (CH2O, NH3, Benzene): A DFT perspective

Qingbin Zeng, Mingxiang Wang, Yiyi Zhang, Jiefeng Liu, Dachang Chen, Min Xu and Pengfei Jia

Surfaces and Interfaces, 2024, 52, 104837
DOI: 10.1016/j.surfin.2024.104837

Optical properties of Gd3+ doped bismuth silicate crystals based on first principles

Yan Huang, Xuefeng Xiao, Yan Zhang, Jiashun Si, Shuaijie Liang, Qingyan Xu, Huan Zhang, Lingling Ma, Cui Yang, Xuefeng Zhang, Jiayue Xu, Tian Tian and Hui Shen

Chemical Physics Impact, 2025, 10, 100783
DOI: 10.1016/j.chphi.2024.100783

Theoretical investigation of the sm-BiVO4 of different surfaces for photocatalytic properties

Xiong Zhang, Linwei Yao, Hongyuan Zhao, Fuchun Zhang and Zhiyong Zhang

Chemical Physics, 2024, 587, 112426
DOI: 10.1016/j.chemphys.2024.112426

Types, properties, and applications of non-precious oxygen reduction reaction electrocatalyst: A review

Mahdi Soleimani Moghaddam, Meysam Seyfi Kafshgari, Ali Bahari, Leila Asadi Kafshgari and Adeleh Jafari

Journal of Energy Chemistry, 2025, 107, 305
DOI: 10.1016/j.jechem.2025.03.045

Mechanism of adsorption and gas-sensing of hazardous gases by MoS2 monolayer decorated by Pd (n=1–4) clusters

Ping Wu and Min Huang

Colloids and Surfaces A: Physicochemical and Engineering Aspects, 2024, 695, 134200
DOI: 10.1016/j.colsurfa.2024.134200

Two-dimensional ferroelectric metal CuCrX2 (X = S, Se) for efficient electrocatalysis

Ying Wang, Chengliang Lu and Menghao Wu

Computational Materials Today, 2025, 6, 100029
DOI: 10.1016/j.commt.2025.100029