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Systematic screening of transition-metal-doped hydroxyapatite for efficient photocatalytic CO2 reduction

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Journal of CO2 Utilization, 2024, 80, 102692
DOI: 10.1016/j.jcou.2024.102692

Strain−free 2D h−B2S3 nano−electrocatalyst for efficient hydrogen evolution reaction: An ab initio study

Muhammad Huzaifa, Mohammad Nur-e-Alam, Caterina Cocchi and Zaheer Ul-Haq

International Journal of Hydrogen Energy, 2025, 98, 448
DOI: 10.1016/j.ijhydene.2024.12.102

Single-atom catalysts with anionic metal centers: Promising electrocatalysts for the oxygen reduction reaction and beyond

Jinxing Gu, Yinghe Zhao, Shiru Lin, Jingsong Huang, Carlos R. Cabrera, Bobby G. Sumpter and Zhongfang Chen

Journal of Energy Chemistry, 2021, 63, 285
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“Charge pump-ion pump” coupling in moss-like CoNiFeMnZn-LDH/Ni heterostructures for efficient electrocatalytic water splitting

Cheng Gong, Weixin Li, Xuan He, Xing Du, Daheng Wang, Hui Chen, Wei Fang, Haijun Zhang, Lei Zhao and Yang Chai

Acta Materialia, 2026, 306, 121934
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Stable dioxin-linked metallophthalocyanine covalent organic frameworks as trifunctional electrocatalysts for overall water splitting and oxygen reduction: A combining density functional theory and machine learning study

Song Lu, Yi Ding, Jiadi Ying, Tiancun Liu, Qing Li, Yong Wu, Yafei Zhao and Zhixin Yu

International Journal of Hydrogen Energy, 2025, 187, 152132
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(TM-O₄)₃@h-B₁₂N₁₂ for Hydrogen Evolution Reaction and Achieving Highly Efficient Single-Functional Oxygen Evolution Reaction Catalysis via Axial Ligand Modification

芫蕊李

JAPC, 2025, 14, 395
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Recent advances in the sustainable potential of 2D MBenes for diverse applications: A comprehensive review

Ubaid Ur Rehman, Kashaf Ul Sahar and Chun-Ming Wang

Sustainable Materials and Technologies, 2025, 45, e01427
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High-Density Iron–Nickel Dual Sites in Carbon Aerogels as Effective Alkaline Water/Seawater Oxidation Electrocatalysts

Linshu Shan, Yang Liu, Yang Chen, Xinjie Zhang, Haizhong Dai, Dahai Xu, Bingzhe Yu, Yi Zhang, Shaowei Chen, Ting He and Xiaoping Ouyang

ACS Sustainable Chem. Eng., 2025, 13, 311
DOI: 10.1021/acssuschemeng.4c07297

Explainable Artificial Intelligence Elucidates Synthesis‐Structure‐Property‐Function Relationships in Nanostructured Catalysts

Manu Suvarna, Marc Eduard Usteri, Frank Krumeich, Sharon Mitchell and Javier Pérez‐Ramírez

Advanced Materials, 2025, 37
DOI: 10.1002/adma.202420465

Mn-Doped β-antimonene for highly efficient CO electroreduction to ethanol: a computational study

Qiuli Song, Jing Wang, Zaifeng Shi and Jingxiang Zhao

Surfaces and Interfaces, 2026, 87, 108938
DOI: 10.1016/j.surfin.2026.108938

Theoretical investigation on the bifunctional hydrogen/oxygen electrode catalysis in Cd–N–C-doped graphene systems regulated by the active center configuration

Chao Liu, Luya Jin, Meiling Liu, Daomiao Wang, Tao Xu, Arunchander Asokan, Balamurugan Jayaraman and Shaik Gouse Peera

International Journal of Hydrogen Energy, 2024, 50, 351
DOI: 10.1016/j.ijhydene.2023.08.139

A rational design of covalent organic framework supported single atom catalysts for hydrogen evolution reaction: A DFT study

Maria Younas, Muhammad Yar, Hamad AlMohamadi, Tariq Mahmood, Khurshid Ayub, Asim Laeeq Khan, Muhammad Yasin and Mazhar Amjad Gilani

International Journal of Hydrogen Energy, 2024, 51, 758
DOI: 10.1016/j.ijhydene.2023.07.062

Data-driven screening of single-atom catalysts supported on 2D transition metal dichalcogenides for oxygen evolution/reduction reactions (OER/ORR)

LinTao Xu, Yuhong Huang, Ruhai Du, Yixian Wang, Haiping Lin, Fei Ma and Xiumei Wei

Applied Surface Science, 2026, 718, 164976
DOI: 10.1016/j.apsusc.2025.164976

Modification of noble metal platinum by constructing stibium heterojunction as a high-performance electrocatalyst for hydrogen

Xinjie Xie, Zhou Yang, Wen Zhu, Zongkai Wu, Jia Hui, Chengbin Yu, Meng Xiang and Hengfei Qin

Materials Letters, 2023, 338, 133984
DOI: 10.1016/j.matlet.2023.133984

Theoretical inspection of Ni/α-SiX (X=N, P, As, Sb, Bi) Single-Atom catalyst: Ultra-high performance for hydrogen evolution reaction

Darshil Chodvadiya, Prafulla K. Jha and Brahmananda Chakraborty

International Journal of Hydrogen Energy, 2022, 47, 41733
DOI: 10.1016/j.ijhydene.2022.02.159

Trifunctional electrocatalysts of single transition metal atom doped g-C4N3 with high performance for OER, ORR and HER

Fengrui Yang, Xiaoling Zhu, Baonan Jia, Jinbo Hao, Yirong Ma, Pengfei Lu and Dehua Li

International Journal of Hydrogen Energy, 2024, 51, 195
DOI: 10.1016/j.ijhydene.2023.09.298

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
DOI: 10.1016/j.jpcs.2025.113070

The mechanism of carcinogenic heavy metal adsorption on a new monolayer AlP5

Min Wang, Xinghong Cai, Qiang Yang, Yao Tong and Sam Zhang

Applied Surface Science, 2023, 623, 157025
DOI: 10.1016/j.apsusc.2023.157025

Theoretical screening of multifunctional single-atom catalysts supported by VS2 monolayer for the electrocatalytic hydrogen evolution, oxygen evolution and oxygen reduction reactions

Liang-Cai Ma, Pan-Ge Yuan, Yin-Yin Hou, Hao Li, Hai-Juan Wang and Jian-Min Zhang

Computational and Theoretical Chemistry, 2025, 1245, 115098
DOI: 10.1016/j.comptc.2025.115098