Advancing electrochemical N2 reduction: interfacial electrolyte effects and operando computational approaches

Lin Jiang, Xiaowan Bai, Xing Zhi, Kenneth Davey and Yan Jiao

EES Catal., 2025, 3, 57
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MXene-based electrocatalysts for CO2 reduction: advances, challenges, and perspectives

Sawsan Abo Talas, Pewee D Kolubah, Rushana Khairova, Manal Alqahtani, Soliman I. El-Hout, Faisal M. Alissa, Jehad K. El-Demellawi, Pedro Castaño and Hend Omar Mohamed

Mater. Horiz., 2025
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Accelerating the development of electrocatalysts for electrochemical nitrogen fixation through theoretical and computational approaches

Shuyue Wang, Chao Qian and Shaodong Zhou

Mater. Chem. Front., 2023, 7, 4259
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CO2electroreduction performance of PtS2supported single transition metal atoms: a theoretical study

Yu-wang Sun and Jing-yao Liu

Phys. Chem. Chem. Phys., 2023, 25, 4773
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Advancements in dinitrogen activation for catalytic breakthroughs

Vamsi Vikram Gande, Nishithan C. Kani, Ishita Goyal, Rohit Chauhan, Yancun Qi, Samuel A. Olusegun, Joseph A. Gauthier and Meenesh R. Singh

EES Catal., 2025
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Addressing the Complexity of Bridging Thermal and Reactive Catalysis. The Role of Strong Localised Electrical Fields

Gabriele Centi and Siglinda Perathoner

Top Catal, 2025
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Electrochemical C–N Bond Formation within Boron Imidazolate Cages Featuring Single Copper Sites

Carter S. Gerke, Yuting Xu, Yuwei Yang, Gregory D. Foley, Briana Zhang, Ethan Shi, Nicholas M. Bedford, Fanglin Che and V. Sara Thoi

J. Am. Chem. Soc., 2023, 145, 26144
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“Blocking and rebalance” mechanism-guided design strategies of bimetallic doped 2D α-phosphorus carbide as efficient catalysts for N2 electroreduction

Cheng He, Jianglong Ma, Shen Xi and Wenxue Zhang

Journal of Energy Chemistry, 2024, 97, 68
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Iron-based metal–organic frameworks and derivatives for electrochemical energy storage and conversion

Kayode Adesina Adegoke, Abel Kolawole Oyebamiji, Adedapo O. Adeola, Abdullahi Biodun Olabintan, Kabir O. Oyedotun, Bhekie B. Mamba and Olugbenga Solomon Bello

Coordination Chemistry Reviews, 2024, 517, 215959
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Designing and screening single‐atom alloy catalysts for CO2 reduction to CH3OH via DFT and machine learning

Wenyu Zhou, Haisong Feng, Shihong Zhou, Mengxin Wang, Yuping Chen, Chenyang Lu, Hao Yuan, Jing Yang, Qun Li, Luxi Tan, Lichun Dong and Yong‐Wei Zhang

AIChE Journal, 2025, 71
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Porous and Partially Dehydrogenated Fe2+‐Containing Iron Oxyhydroxide Nanosheets for Efficient Electrochemical Nitrogen Reduction Reaction (ENRR)

Lulu Jia, Hairong Xue, Fang Xian, Yoshiyuki Sugahara, Nobuyuki Sakai, Jingbo Nan, Yusuke Yamauchi, Takayoshi Sasaki and Renzhi Ma

Small, 2023, 19
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CatTSunami: Accelerating Transition State Energy Calculations with Pretrained Graph Neural Networks

Brook Wander, Muhammed Shuaibi, John R. Kitchin, Zachary W. Ulissi and C. Lawrence Zitnick

ACS Catal., 2025, 15, 5283
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First-principles calculations insight into non-noble-metal bifunctional electrocatalysts for zinc–air batteries

W.W. Zhang, Y. Wang, Y.C. Li, L.L. Sun and X.Y. Zhang

Applied Energy, 2025, 391, 125925
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Electrocatalytic dehalogenation in the applications of organic synthesis and environmental degradation

Zhefei Zhao, Xuyao Yao, Linlin Zhang, Ruopeng Yu, Yinghua Xu, Youqun Chu, Xinbiao Mao and Huajun Zheng

EcoEnergy, 2024, 2, 83
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Graphyne supported Co13, Fe13 and Ni13 nano-cluster as efficient electrocatalysts for nitrogen reduction reaction: A first principles study

Bikram Kumar Das, Anibrata Banerjee, Arnab Das and Kalyan Kumar Chattopadhyay

Catalysis Today, 2023, 423, 113906
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Dynamic optimisation of CO2 electrochemical reduction processes driven by intermittent renewable energy: Hybrid deep learning approach

Xin Yee Tai, Lei Xing, Yue Zhang, Qian Fu, Oliver Fisher, Steve D.R. Christie and Jin Xuan

Digital Chemical Engineering, 2023, 9, 100123
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Unveiling the Potential of Ca/Cu Composite Sorbents for CO2 Capture: A Precursor Perspective

Yanbin Hu, Xilei Liu, Yong Li, Yuxin Jiang, Yuxin Ma, Jian Chen, Yuanchao Xue, Mengru Wang, Youshi Li and Mingdi Li

Ind. Eng. Chem. Res., 2024, 63, 12145
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Fe(III), Ni(II), and Cu(II)-moxifloxacin-tri-substituted imidazole mixed ligand complexes: Synthesis, structural, DFT, biological, and protein-binding analysis

Hany M. Abd El-Lateef, Mai M. Khalaf, Fakiha El‑Taib Heakal and Aly Abdou

Inorganic Chemistry Communications, 2023, 158, 111486
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Review on Metals and Metal Oxides in Sustainable Energy Production: Progress and Perspectives

Umar Farooq, Tokeer Ahmad, Farha Naaz and Shahid ul Islam

Energy Fuels, 2023, 37, 1577
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Research Progress on Ni‐Based Electrocatalysts for the Electrochemical Reduction of Nitrogen to Ammonia

Zheng Zhen, Xin Gao, Jiayi Chen, Ya Chen, Xiaodong Chen and Lifeng Cui

Chemistry A European J, 2024, 30
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Photoelectrochemistry-driven ambient nitrogen reduction to ammonia: Materials’ design insights

Antika Das, Karamjyoti Panigrahi and Promita Howli

Catalysis Today, 2023, 423, 113979
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Recent advances in the theoretical studies on the electrocatalytic CO2 reduction based on single and double atoms

Yuxiao Meng, Hongjie Huang, You Zhang, Yongyong Cao, Hanfeng Lu and Xi Li

Front. Chem., 2023, 11
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Shining light on atomic vacancies in electrocatalysts for boosted water splitting

Mingpeng Chen, Huachuan Sun, Qingjie Lu, Dequan Li, Di Liu, Tong Zhou, Baoye Zi, Hongshun Zheng, Bin Xiao, Tianwei He, Jianhong Zhao, Yumin Zhang, Jin Zhang, Feng Liu, Hao Cui, Hui Pan and Qingju Liu

Chemical Engineering Journal, 2024, 497, 154235
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Multifunctional Strategies of Advanced Electrocatalysts for Efficient Urea Synthesis

Riyue Ge, Juanjuan Huo, Peng Lu, Yuhai Dou, Zhongchao Bai, Wenxian Li, Huakun Liu, Bin Fei and Shixue Dou

Advanced Materials, 2024, 36
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Structure-induced interfacial activation convoying the CO-relayed conversion of CO2 to dimethyl carbonate

Shu-Guo Han, Shenghua Zhou, Xiaofang Li, Jianqiang Zhao, Wen-Bo Wei, Lirong Zheng, Dong-Dong Ma, Xin-Tao Wu and Qi-Long Zhu

Chemical Engineering Journal, 2024, 486, 150179
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Ethylene Electrosynthesis via Selective CO2 Reduction: Fundamental Considerations, Strategies, and Challenges

Thomas O' Carroll, Xiaoxuan Yang, Kenneth J. Gordon, Ling Fei and Gang Wu

Advanced Energy Materials, 2024, 14
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Switching between C2+ Products and CH4 in CO2 Electrolysis by Tuning the Composition and Structure of Rare-Earth/Copper Catalysts

Jiyuan Liu, Pengsong Li, Jiahui Bi, Shuaiqiang Jia, Yong Wang, Xinchen Kang, Xiaofu Sun, Qinggong Zhu and Buxing Han

J. Am. Chem. Soc., 2023, 145, 23037
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Synergistic effect of ZnMgAl-hydrotalcite nanomaterials electrocatalysts on high efficiency electrocatalytic reduction of CO2 to CO

Xuejiao Ma, Tianxia Liu, Boming Lu and Yaping Zhang

Journal of Alloys and Compounds, 2024, 973, 172858
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Graphene with SiN3 ligand for superior CO2 electrochemical reduction

Fei Wang, Dan Li and Jian Mao

Diamond and Related Materials, 2023, 139, 110358
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Research on the Construction of a Series of Transition Metal-Substituted Keggin-Type TMSPOMs@PCN-224 Composites through the Encapsulation Method and Their Electron Transfer Mechanism in CO2RR

Yan Zhang, Can Li, Lei Shu, Yun-Lei Teng and Bao-Xia Dong

Inorg. Chem., 2024, 63, 11592
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General applications of density functional theory in photocatalysis

Shiwen Du and Fuxiang Zhang

Chinese Journal of Catalysis, 2024, 61, 1
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The novel π–d conjugated TM2B3N3S6 (TM = Mo, Ti and W) monolayers as highly active single-atom catalysts for electrocatalytic synthesis of ammonia

Yongxiu Sun, Wenwu Shi, Yong-Qing Fu, Haijian Yu, Zhiguo Wang and Zhijie Li

Journal of Colloid and Interface Science, 2023, 650, 1
DOI: 10.1016/j.jcis.2023.06.181

Unveiling the electrocatalytic potential of main-group metal-embedded BC3 monolayer for highly efficient NO reduction to NH3

Jiajun Wang, Chen Sun, Li Sheng, Zhiwen Zhuo, Shujuan Li, Jiayao Wang, Weiyi Wang, Jinbo Sun, Juqian Yang, Ke Xu and Shulai Lei

Chinese Chemical Letters, 2025, 110974
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