Quantifying coordination effects for rational design of MXene-based NRR electrocatalysts

Shuaipeng Mao, Dongyue Gao, Chen Yang, Junxia Li, Yi Fang, Yang Huang, Chengchun Tang and Zhonglu Guo

J. Mater. Chem. A, 2026, 14, 12266
DOI: 10.1039/D5TA10321E

Machine-learning-assisted high-throughput screening for accelerating the discovery of diatomic catalysts in N2 electroreduction

Keyuan Chen, Yongzhi Wu, Hanqing Li, Li Ma, Jueyi Ye, Xingkao Zhang, Ju Rong, Xiaohua Yu and Yongqiang Yang

J. Mater. Chem. A, 2026, 14, 8380
DOI: 10.1039/D5TA08910G

Designing type-II p-SiCC4/XO (X = Sn, Pb) van der Waals heterojunctions with a built-in electric field as promising photocatalysts for highly efficient overall water splitting

Hongjing Wang, Songsong Sun, Lei Peng, Yanju Ji, Hao Zhang and Yuanfeng Xu

J. Mater. Chem. A, 2026, 14, 6572
DOI: 10.1039/D5TA07633A

Modulating catalyst surface wettability to boost electrochemical ammonia synthesis under ambient conditions

Nilam Qureshi, Krishnan Ravi and Jun Ho Shim

J. Mater. Chem. A, 2026, 14, 1468
DOI: 10.1039/D5TA06140G

Integrating HER and OER active sites in a two-dimensional covalent terephthalaldehyde-based framework for metal-free photocatalytic overall water splitting

Xin Wang, Jiao Chen, Xinyong Cai, Tian Tang, Chunsheng Guo, Yuxiang Ni, Yuanzheng Chen and Hongyan Wang

J. Mater. Chem. A, 2025, 13, 40296
DOI: 10.1039/D5TA05761B

Prediction the effect of oxygen vacancies and single transition metal doping on CO2RR activity of Ta2CO2 MXene based on first principles and machine learning

Wenjie Wang, Kaixuan Jia and Yuwen Cheng

Colloids and Surfaces A: Physicochemical and Engineering Aspects, 2026, 731, 139056
DOI: 10.1016/j.colsurfa.2025.139056

Unveiling d-band synergy in anti-sandwich dual-atom catalysts for hydrogen evolution reaction: High-throughput DFT screening and machine learning insights

Wentao Liang, Wenjun Xiao, Linxing Meng, Jinshun Bi, Abuduwayiti Aierken, Xiaofeng Rong, Degui Wang and Xuefei Liu

Applied Surface Science, 2025, 712, 164256
DOI: 10.1016/j.apsusc.2025.164256

Theoretical study of ligand field modulation in TM@N2C2 single-atom catalysts for boosting electrocatalytic nitrogen reduction activity and selectivity

Shuxin Kuai and Jingyao Liu

Fuel, 2026, 406, 136929
DOI: 10.1016/j.fuel.2025.136929

Orbital-hybridization-engineered B/C/Si-MoS₂ as high-efficiency catalyst for accelerating sulfur redox kinetics in lithium–sulfur batteries: A DFT study

Bo Zhao, Yuhao Li, Jiuchang Zhang, Yamei Sun and Wei Zhang

Scripta Materialia, 2026, 272, 117078
DOI: 10.1016/j.scriptamat.2025.117078

d-electron modulated CO2 electroreduction performance: Insights from T-carbon supported single-atom catalysts

Yang Xu, Chong Wang and Song Liu

Materials Today Chemistry, 2026, 52, 103444
DOI: 10.1016/j.mtchem.2026.103444

Synergistic effect of curvature and coordination environment on the catalytic performance of single-atom catalysts for nitrogen reduction reaction

Xingyue Wu, Chenhui Wang, Yiheng Huang, Zhengping Qiao, Yan Li and Chengxin Wang

Applied Surface Science, 2026, 725, 165734
DOI: 10.1016/j.apsusc.2025.165734

The synergistic enhancement of photocatalytic hydrogen evolution performance and electrical conductivity in XS2(X=Sn,Pt)/Ga2SSe vdW heterostructures based on first-principles

Jie Li, Yongchao Liang, Qilin Luo, Xiaoxiao Li, Jiamu Zhao, Li Zheng, Qisheng Lin, Zicheng Guo, Qian Chen and Jian Xiong

International Journal of Hydrogen Energy, 2026, 197, 152564
DOI: 10.1016/j.ijhydene.2025.152564

Machine learning accelerates the design and discovery of single-atom catalysts for electrochemical reactions

Shiyan Wang, Chaopeng Liu, Weiyao Hao, Xianjun Zhu, Xianghong Niu, Dongwei Ma, Longlu Wang and Qiang Zhao

Journal of Energy Chemistry, 2026, 115, 347
DOI: 10.1016/j.jechem.2025.11.031

Fabricating spin-dependent U-P-C electrocatalyst for efficient nitrogen fixation

Hong-Xue Cai, Juan Wang, Yuan-Ru Guo and Qing-Jiang Pan

Applied Surface Science, 2026, 720, 165232
DOI: 10.1016/j.apsusc.2025.165232

Bimetal‐Doped Boron Nitride Electrocatalyst for Nitrogen Reduction Reaction: A Theoretical Design

Hongyun Cui, Shilong Li, Yanhui Tang, Min Pu and Ming Lei

Small, 2026
DOI: 10.1002/smll.202512833

Dual-metal-boron system: A promising candidate electrocatalyst towards CO2 reduction reaction

Yi Liu, Wenzuo Li, Qingzhong Li, Jianbo Cheng, Xiaolong Zhang, Chunling Xie and Bo Xiao

Surfaces and Interfaces, 2025, 74, 107727
DOI: 10.1016/j.surfin.2025.107727

Boosting the Electrocatalytic Nitrogen Reduction Reaction Activity on Two-Dimensional Conductive Metal–Organic Frameworks: A Theoretical Study

Xiaoping Gao, Yanan Zhou, Wenhua Zhang and Jinlong Yang

ACS Appl. Mater. Interfaces, 2025
DOI: 10.1021/acsami.5c13688

Synergistic Regulation of Triple-Phase Interfaces and Mass Transfer via Structure Engineering for High-Performance Oxygen Electrocatalysis

Yan Li, Kun Zhu, Zeyu Li, Annayev Remezan, Long Li, Ke Yang and Yu Yan

ACS Appl. Mater. Interfaces, 2026, 18, 16552
DOI: 10.1021/acsami.6c00157

First-principles perspective on the enhanced photocatalytic performance of the direct Z-scheme ZnO/β-AsP heterostructure for water splitting

Yong Tang, Yanan Wu, Xiangli Zhong, Haizi Yao, Benyuan Ma, Yuanyuan Chen and Meiping Liu

Surfaces and Interfaces, 2025, 74, 107758
DOI: 10.1016/j.surfin.2025.107758

Unveiling the dual mechanisms of lattice distortion and electron transfer in alkaline-earth doped FeCoNiHPO4 for enhanced oxygen evolution reaction: experimental insights and density functional theory simulations

Linxiong Tan, Rui Xu, HuanHuan Li, Tao Wang, Ning Ma, Lengyuan Niu, Yinyan Gong and Can Li

Journal of Colloid and Interface Science, 2026, 708, 139832
DOI: 10.1016/j.jcis.2026.139832

Ultrafast interlayer carrier dynamics in hBN/graphene heterostructures: Ab initio nonadiabatic molecular dynamics study

Huiying Chen, Yuxin Yang, Bin Duan, Xiaobao Ma, Feng Zhang, Yan Yu, Peng Han, Zhiming Shi and Hongwei Liang

Computational Materials Science, 2026, 262, 114387
DOI: 10.1016/j.commatsci.2025.114387

First-principle investigation of electronic coupling and charge transfer in ZnO/VS₂ Z-scheme heterostructure for superior photocatalytic water splitting

Saba Shoaib, Mian Azmat, Caimu Wang, Hajra Baig, Wei Guo, Zebiao Li, Xinxin Lu and Zhuo Chen

Surfaces and Interfaces, 2025, 74, 107745
DOI: 10.1016/j.surfin.2025.107745

Ligand-engineered morphology and electronic structure modulation in iron coordination polymers for improved electrocatalytic ammonia synthesis

Zhengtao Jia, Yuxiang Zhu, Qiufan Sun, Xiang Zhong, Yan Wang, Sai Xu and Jianfeng Yao

Journal of Alloys and Compounds, 2025, 1040, 183496
DOI: 10.1016/j.jallcom.2025.183496

Machine learning-powered high-throughput designing and screening of electrocatalysts for nitrate reduction to ammonia

Yahui Li and Ying Wang

Chemical Engineering Journal, 2026, 534, 175353
DOI: 10.1016/j.cej.2026.175353

Single-atom Ti doping on boron nitride monolayers with different defects as an efficient catalyst for nitrogen fixation

Xuyun Zhang, Keqi Ding, Xiaoting Xu, Yong Wang and Qingxin Kang

Colloids and Surfaces A: Physicochemical and Engineering Aspects, 2026, 739, 140069
DOI: 10.1016/j.colsurfa.2026.140069

Rational design of dual-atom catalysts for electrochemical CO2 reduction to C1 products: A DFT and ML study

Dinesh Kumar Dhanthala Chittibabu and Hsin-Tsung Chen

Applied Surface Science, 2026, 720, 165201
DOI: 10.1016/j.apsusc.2025.165201

Machine learning in electrocatalytic ammonia synthesis: A mini review on catalyst discovery and optimization

Yajun Mao, Huchuan Yan, Keteng Li, Cui Lai, Xing Fan, Dengsheng Ma, Guangming Zeng and Lei Qin

Chinese Chemical Letters, 2026, 112440
DOI: 10.1016/j.cclet.2026.112440

Catalyzing polysulfides redox reactions by p-d orbital hybridized ZnCoSe with built-in electric field

Zhengwei Yang, Peng Zhou, Tianyu Zhang, Jiali Liu, Ningxi Lu, Dengke Li, Min Liu, Guang Li, Jincang Su, Manfang Chen, Xiukang Yang, Hongbo Shu, Yong Pei, Hong Liu and Xianyou Wang

Chemical Engineering Journal, 2025, 522, 167368
DOI: 10.1016/j.cej.2025.167368

Electronic structure and catalytic activity of TM@Mg12O12 nanocages for ambient ammonia synthesis

Rehana Bano, Béla Viskolcz and Béla Fiser

Materials & Design, 2026, 261, 115370
DOI: 10.1016/j.matdes.2025.115370

High-efficiency photocatalytic water splitting via direct Z-scheme charge transfer in GaN/ZrS2 van der Waals heterojunction

Liqin Zhang, Qingquan Xiao, Shengyong Jian, Jianfeng Ye, Fuqiang Ai, Sheng Li and Xiaoping Wu

Journal of Photochemistry and Photobiology A: Chemistry, 2026, 472, 116801
DOI: 10.1016/j.jphotochem.2025.116801

Regulating Electron Transfer Number and Catalytic Activity via Nitrogen-Doping in Graphdiyne for Electrochemical Oxygen Redox Reactions

Hao Sun, Yang Huang, Wei Su, Juan Gao, Zheyao Chen, Wanqin Zhoumei, Zhiyu Jia and Huibiao Liu

ACS Appl. Mater. Interfaces, 2026
DOI: 10.1021/acsami.5c26270

Excess Electron-Driven p-π Backdonation Enables Boron Single-Atom Catalysis for Nitrogen Reduction in Fluorinated Fullerene Nanoreactors

Shanshan Feng, Yang Liu, Hui Dong, Xinyu Song, Gang Lu and Yuxiang Bu

ACS Appl. Nano Mater., 2026, 9, 2758
DOI: 10.1021/acsanm.5c05002

A DFT study of ZnO/XN(X = Al, Ga) vdW heterostructure practiced as an encouraging photocatalyst for water splitting

Guan Yongxin, Liu Zhongfang, Chen Yao, Li Huizhan and Wang Hong

Chemical Physics Letters, 2025, 877, 142283
DOI: 10.1016/j.cplett.2025.142283

Advancements in electrocatalytic nitrogen reduction to ammonia

Jie Hou, Bin Liu, Wenjing Zheng, Yaling Wang, Guangqun Cao and Shengliang Hu

Chinese Chemical Letters, 2026, 112689
DOI: 10.1016/j.cclet.2026.112689

Porous-carbon supported and fluorine-doped lamellar SnO2-ZnO composite as anode for high-rate and long-cycle lithium-ion batteries

Dandan Ma, Chaokui Jiang, Zuyong Feng, Deping Xiong and Miao He

Ceramics International, 2026, 52, 11867
DOI: 10.1016/j.ceramint.2026.01.344

Atomic-scale insights into nonmetallic single-atom catalysis for Li/Na-S batteries

Nengshen Xu, Rui Xie, Xuhui Yang, Rui Xiong, Cuilian Wen and Baisheng Sa

Applied Surface Science, 2026, 715, 164414
DOI: 10.1016/j.apsusc.2025.164414

Janus XYTe2 monolayers and GaInTe2 bilayer: promising materials for photocatalytic water splitting - a first-principles study

Gang Guo, Yongcheng Chen and Gencai Guo

Journal of Science: Advanced Materials and Devices, 2026, 11, 101065
DOI: 10.1016/j.jsamd.2025.101065

Designing n/p-type Ohmic contacts with optimal tunneling probabilities to two-dimensional XAu6Y (X, Y = S, Se, Te) semiconductors

Yufei Xue, Xi Geng, Lei Gao and Jinming Cai

Applied Surface Science, 2026, 725, 165824
DOI: 10.1016/j.apsusc.2026.165824

Nitrogen-Annealed Zinc–Nickel Porous Nanosheets for Electronic State-Enhanced High-Conductivity Anode Energy Storage Mechanism Study

Guoxu Zheng, Liwei Mao, Roubing Gui, Jinjing Zhou, Zhiwei Liu, Binghui Shao and Mingxin Song

Langmuir, 2025, 41, 25277
DOI: 10.1021/acs.langmuir.5c02448

Flexoelectricity improved hydrogen evolution reaction on wrinkled MoS2 monolayer with grain boundaries

Mingjie Pu, Sihai Yu, Yifan Feng and Lin Liu

Computational Materials Science, 2026, 261, 114267
DOI: 10.1016/j.commatsci.2025.114267

Direct Z-scheme photocatalytic water splitting in SnC-based chalcogenide heterostructures: mechanistic insights and hydrogen evolution performance

Fei Wang, Chuan-Lu Yang, Ze-Cheng Zhao and Guo-Ying Liang

Applied Surface Science, 2026, 721, 165405
DOI: 10.1016/j.apsusc.2025.165405

Computational Screening and Mechanistic Study of Transition Metal Single Atoms on WS2 for Electrocatalytic Nitrogen Reduction to Ammonia

Wei Song, Huijun Kong and Kun Xie

Langmuir, 2026, 42, 9410
DOI: 10.1021/acs.langmuir.6c00006

Screening and mechanistic study of transition metal and non-metal mono-/co-doped WS2 with anti-site defects as nitrogen reduction electrocatalysts

Huaping Xiong, Yue Meng, Bo Xie, Zheming Ni and Shengjie Xia

Fuel, 2026, 404, 136349
DOI: 10.1016/j.fuel.2025.136349

Defect-engineered Fe1−xS nanostructures for highly boosting electrocatalytic N2 fixation to NH3 under ambient conditions

Xiaoming Su, Xiaohai Zheng, Jinxing Mi, Ming Dai, Shasha Chen, Xuran Wang and Jiangpeng Wang

Journal of Environmental Chemical Engineering, 2026, 14, 122073
DOI: 10.1016/j.jece.2026.122073

Unique coordination of four-metal-atom clusters on C5N2H2 boosts nitrogen reduction reaction performance: a DFT study

Linlin Li, Shaopeng Xu, Yan Yan, Mengmeng Wang, Yan Chen, Jiaojiao Chen, Wei Li and Xunlei Ding

Fuel, 2026, 419, 138798
DOI: 10.1016/j.fuel.2026.138798