Vacancy induced dissociation of hydrogenized CO2 for promoted CH4 production in MBenes

Tianyang Chen, Ya Gao, Zhonglu Guo, Erpeng Wang, Jian Zhou and Zhimei Sun

J. Mater. Chem. A, 2025, 13, 7929
DOI: 10.1039/D4TA08000A

Multi-atomic loaded C2N1 catalysts for CO2 reduction to CO or formic acid

Yimeng Sun, Lin Tao, Mingjie Wu, Davoud Dastan, Javed Rehman, Lixiang Li and Baigang An

Nanoscale, 2024, 16, 9791
DOI: 10.1039/D4NR01082E

Towards efficient CO2RR electrocatalysts: a study of structure and properties of M–N–E active moieties embedded in a biphenylene framework (M = Mn, Fe, Co, Ni, Cu; E = C, B)

Zhengqin Zhao, Andrey V. Zibarev, Hui Wang, Jinbo Hao and Lijia Luo

J. Mater. Chem. A, 2024, 12, 32471
DOI: 10.1039/D4TA05064A

Data-driven design of dual-metal-site catalysts for the electrochemical carbon dioxide reduction reaction

Haisong Feng, Hu Ding, Peinan He, Si Wang, Zeyang Li, Zikang Zheng, Yusen Yang, Min Wei and Xin Zhang

J. Mater. Chem. A, 2022, 10, 18803
DOI: 10.1039/D2TA04556G

A lanthanide–tellurium heterometal encapsulated sandwich-type heteropolyoxoniobate with a 3D pcu-type hydrogen-bonded network

Rong-Da Lai, Hui-Lin Feng, Yan-Qiong Sun, Xin-Xiong Li and Shou-Tian Zheng

Dalton Trans., 2022, 51, 10571
DOI: 10.1039/D2DT01472F

Advances in CO2 capture and utilization: the role of DFT in understanding CO2 activation and its conversion mechanisms for methanol and cyclic carbonates production

Valeria Butera and Giampaolo Barone

Catal. Sci. Technol., 2025
DOI: 10.1039/D5CY00658A

A novel two-dimensional cobaltporphyrin-based organic framework as a promising electrocatalyst for CO2 reduction reaction: a computational study

Kai Gong, Xue-Wei Wen, Xuan-Feng He, Yu-Huai Fei, Jing Song and Cong Wang

New J. Chem., 2024, 48, 3232
DOI: 10.1039/D3NJ05424A

High-efficiency CO2 electroreduction on molybdenene: a comparative study using fixed-charge and fixed-potential methods

Song Yu, Huajian Pan, Xinzhuo Zhou, Dongxiao Yang and Gang Bi

Nanoscale, 2025, 17, 12432
DOI: 10.1039/D4NR05394J

Composite interfaces of g-C3N4 fragments loaded on a Cu substrate for CO2 reduction

Qiang Gong, Jianling Xiong, Tanyu Zhou, Wenkai Bao, Xiuyun Zhang, Guiwu Liu, Guanjun Qiao and Ziwei Xu

Phys. Chem. Chem. Phys., 2024, 26, 10202
DOI: 10.1039/D3CP05818B

Efficient dye degradation and THz spectra of {PMo12} based rare earth phosphine oxide complexes

Cong Hu, Ying-Yu Li, Qi-Ming Qiu, Hong-Liang Han, Chao-Yue Gu, Yu-Ping Yang, Li-Xiong Dai and Qiong-Hua Jin

CrystEngComm, 2022, 24, 7166
DOI: 10.1039/D2CE00989G

A first-principles study of electro-catalytic reduction of CO2 on transition metal-doped stanene

Sudatta Giri, Satyesh K. Yadav and Debolina Misra

Phys. Chem. Chem. Phys., 2024, 26, 4579
DOI: 10.1039/D3CP04841A

Bidirectional electron transfer boosts Li–CO2 electrochemistry

Pengfei Shu, Qiong Peng, Tingting Luo, Junfei Ding, Xiu Gong, Jian Zhou, Yadong Yu, Xiaosi Qi and Zhimei Sun

J. Mater. Chem. A, 2024, 12, 6515
DOI: 10.1039/D3TA08035H

First-principles study of CO2 hydrogenation to formic acid on single-atom catalysts supported on SiO2

Jikai Sun, Shuchao Jiang, Yanliang Zhao, Honglei Wang, Dong Zhai, Weiqiao Deng and Lei Sun

Phys. Chem. Chem. Phys., 2022, 24, 19938
DOI: 10.1039/D2CP02225G

Theoretical investigations of transition metal atom-doped MoSi2N4 monolayers as catalysts for electrochemical CO2 reduction reactions

Guoqiang Ding, Yiwen Gao, Hetong Zhang, Na Yang, Xiaobin Niu and Jianwei Wang

Phys. Chem. Chem. Phys., 2025, 27, 577
DOI: 10.1039/D4CP03493G

Two-Dimensional Fullerene Nanosheets Anchored with Ultrafine Bismuth Nanoparticles for Highly Selective Electrocatalytic CO2 Reduction to HCOOH Over a Wide Potential Window

Li Zhang, Taotao Wang, Xinyu Zhang and Pingwu Du

ACS Sustainable Chem. Eng., 2024, 12, 14070
DOI: 10.1021/acssuschemeng.4c05296

Mechanistic study of C1 product formation from CO2 reduction using transition metal clusters-embedded C2N

Shuwei Zhang, Jiali Liu, Hui Li and Yang Wu

Electrochimica Acta, 2025, 539, 147061
DOI: 10.1016/j.electacta.2025.147061

Porous metal oxides in the role of electrochemical CO2 reduction reaction

Ziqi Zhang, Jinyun Xu, Yu Zhang, Liping Zhao, Ming Li, Guoqiang Zhong, Di Zhao, Minjing Li, Xudong Hu, Wenju Zhu, Chunming Zheng and Xiaohong Sun

Journal of Energy Chemistry, 2024, 88, 373
DOI: 10.1016/j.jechem.2023.09.018

Atomic-scale effect of 2D conjugated metal-organic frameworks as electrocatalysts for CO2 reduction reaction towards highly selective products

Ran Wang, Chaozheng He, Weixing Chen, Qingquan Kong and Thomas Frauenheim

Materials Today Nano, 2025, 31, 100658
DOI: 10.1016/j.mtnano.2025.100658

Tuning the Fe–N4 electrocatalytic CH3NO2 reduction reaction based on axial ligands: A computational study

Shengyuan Xu, Kai Xu, Mingqiang Liu, Xiaohong Song and Kefeng Xie

Materials Today Sustainability, 2024, 25, 100683
DOI: 10.1016/j.mtsust.2024.100683

Discovery of a new family member of arsenic–vanadium polyoxometalates with high catalytic performance for one-pot coupling of CO2, epoxides and amines

Fang-Qian Wang, Yin Zhang, Wei-Wei Wang, Mei-Qian Fu, Hong-Bing Mo, Wei-Dong Yu, Chao Liu and Jun Yan

Tungsten, 2025, 7, 80
DOI: 10.1007/s42864-024-00285-x

Electrochemical CO2 reduction to liquid fuels: Mechanistic pathways and surface/interface engineering of catalysts and electrolytes

Xueying Li, Woojong Kang, Xinyi Fan, Xinyi Tan, Justus Masa, Alex W. Robertson, Yousung Jung, Buxing Han, John Texter, Yuanfu Cheng, Bin Dai and Zhenyu Sun

The Innovation, 2025, 6, 100807
DOI: 10.1016/j.xinn.2025.100807

A tetrameric double peroxyl bonds-bridged Zr-substituted phosphotungstate with good catalytic oxidation activity for sulfides

Dongsheng Yang, Miao Wang, Lin Sun and Pengtao Ma

Molecular Catalysis, 2025, 572, 114786
DOI: 10.1016/j.mcat.2024.114786

Mechanistic insight into surface oxygen species of the polyoxometalate-supported Pd single-atom catalysts for highly efficient CO oxidation

Zhuochun Huang, Yingying Cao, Dandan Chen, Li-Long Zhang and Hu Li

Molecular Catalysis, 2023, 534, 112802
DOI: 10.1016/j.mcat.2022.112802

CO2 reduction catalysis on Mo and Nb single atoms anchored to g-C3N4: A DFT investigation

Asad Mahmood

Journal of Molecular Liquids, 2025, 427, 127451
DOI: 10.1016/j.molliq.2025.127451

Theoretical study on the mechanism of CO2 adsorption and reduction by single-atom M (M = Cu, Co, Ni) doping C2N

Zhiyan Gao, Zhiling Huang, Yue Meng, Haodong Tang, Zheming Ni and Shengjie Xia

Chemical Physics Letters, 2022, 804, 139902
DOI: 10.1016/j.cplett.2022.139902

Regulation mechanism of nanotwin on selective CO dimerization pathway into C2 products

Jingjing Wu, Taozhi Sun and Xin Tang

Scripta Materialia, 2024, 240, 115860
DOI: 10.1016/j.scriptamat.2023.115860

Insights into the Mechanism of Nitrobenzene Reduction to Aniline by Phosphomolybdic Acid Supported TM1 Single-Atom Catalysts

Cong−Cong Zhao, Shuang Wang, Li−Kai Yan and Zhong−Min Su

Inorg. Chem., 2024, 63, 1784
DOI: 10.1021/acs.inorgchem.3c03106

Coordination Environment Engineering to Regulate the Adsorption Strength of Intermediates in Single Atom Catalysts for High‐performance CO2 Reaction Reduction

Maohuai Wang, Lingyan Kong, Xiaoqing Lu and Chi‐Man Lawrence Wu

Small, 2024, 20
DOI: 10.1002/smll.202310339

Charge Compensation Promotes Reaction Activity, CO Selectivity, and Charge Carrier Lifetime of CO2 Photoreduction on Crystalline Carbon Nitride

Yuehua Kong, Junlin Ye, Kaining Ding and Wei Lin

Applied Surface Science, 2025, 690, 162624
DOI: 10.1016/j.apsusc.2025.162624

Integrating Active Learning and DFT for Fast-Tracking Single-Atom Alloy Catalysts in CO2-to-Fuel Conversion

Xin Song, Pengxin Pu, Haisong Feng, Hu Ding, Yuan Deng, Zhen Ge, Shiquan Zhao, Tianyong Liu, Yusen Yang, Min Wei and Xin Zhang

ACS Appl. Mater. Interfaces, 2024
DOI: 10.1021/acsami.4c11695

Catalytic mechanism of sulfur-nitrogen doping metal single-atom graphene-based catalysts for the conversion of CO2 to CH4: A computational study

Xiaoyu Lv, Jingyuan Guo, Jin-Hui Zhan, Guojun Kang and Xiaoxing Liu

Materials Today Communications, 2024, 38, 108470
DOI: 10.1016/j.mtcomm.2024.108470

Tailoring the Hydrophobic Interface of Core–Shell HKUST‐1@Cu2O Nanocomposites for Efficiently Selective CO2 Electroreduction

Yan Wen, Wen‐Hui Cheng, Yi‐Rong Wang, Feng‐Cui Shen and Ya‐Qian Lan

Small, 2024, 20
DOI: 10.1002/smll.202307467

Construction of Surface Synergetic Oxygen Vacancies on CuMn2O4 Spinel for Enhancing NO Reduction with CO

Xiaolin Xu, Xueqing Liu, Longfei Ma, Nana Liang, Shan Yang, Hao Liu, Jingfang Sun, Fang Huang, Chuanzhi Sun and Lin Dong

ACS Catal., 2024, 14, 3028
DOI: 10.1021/acscatal.3c05337

Embedding transition metal atoms in S-modified porphyrin-expanded porphyrin tandem carbon-rich conjugated frameworks for efficient synthesis of C3 sugars

Huan Xing and Ling Guo

Materials Today Communications, 2025, 45, 112333
DOI: 10.1016/j.mtcomm.2025.112333

Three New Difunctional Electrocatalysts Built from Polyoxometalates and Cu–Tpy Units: Experimental and Theoretical Study

Wanli Zhou, Yuecen Guan, Yanping Zheng, Xiao Chen, Jinyang Li, Xuekun Liu and Jun Peng

Crystal Growth & Design, 2022, 22, 6588
DOI: 10.1021/acs.cgd.2c00805

Theoretical study on metal-oxygen bonds in vanadate anions <?A3B2 pi6?> [V <italic> n </italic>O<italic> m </italic>] 3‒/4‒ <?Pub Caret -3?>( <italic>n</italic> = 1 – 5, <italic>m</italic> = 4, 7, 9, 12, 14)

Kexin WANG, Congcong ZHAO and Likai YAN

JMoleS, 2025, 25010605
DOI: 10.3724/jmolsci.2025010025

S and N coordinated single-atom catalysts for electrochemical CO2 reduction with superior activity and selectivity

Pengfei Hou, Yuhong Huang, Fei Ma, Xiumei Wei, Ruhai Du, Gangqiang Zhu, Jianmin Zhang and Min Wang

Applied Surface Science, 2023, 619, 156747
DOI: 10.1016/j.apsusc.2023.156747

Cu4@C2N for effective electrochemical CO2 reduction and intermediates dependent adsorption behaviours: A computational study

Yuhang Wang, Ninggui Ma, Yaqin Zhang, Bochun Liang and Jun Fan

Applied Surface Science, 2023, 626, 157126
DOI: 10.1016/j.apsusc.2023.157126

Electronic interactions between SnO2 crystals and porous N-doped carbon nanoflowers accelerate electrochemical reduction of CO2 to formate

Tongyang Shen, Yu Shen, Zheng Ma, Chunling Zhu, Feng Yan, Xinzhi Ma, Jia Xu and Yujin Chen

Journal of Colloid and Interface Science, 2025, 682, 540
DOI: 10.1016/j.jcis.2024.11.249

Ab Initio Studies of Electrocatalytic CO2 Reduction for Small Cu Cluster Supported on Polar Substrates

Huiru Yang, Wenli Zou, Chunmei Zhang and Aijun Du

ACS Appl. Mater. Interfaces, 2024, 16, 33688
DOI: 10.1021/acsami.4c07445

Two-dimensional π-conjugated metal–organic frameworks as highly efficient catalysts for CO2 electroreduction

Cong Wang, Jian Li, Xin Wang and Min Zhang

Applied Surface Science, 2025, 691, 162670
DOI: 10.1016/j.apsusc.2025.162670

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

The development of diesel oxidation catalysts and the effect of sulfur dioxide on catalysts of metal-based diesel oxidation catalysts: A review

Zhiqing Zhang, Jie Tian, Jiangtao Li, Chao Cao, Su Wang, Junshuai Lv, Wenling Zheng and Dongli Tan

Fuel Processing Technology, 2022, 233, 107317
DOI: 10.1016/j.fuproc.2022.107317

Synergistic effect between transition metal single atom and SnS2 toward deep CO2 reduction

Yuehua Kong, Junhui Pan, Yi Li, Yongfan Zhang and Wei Lin

iScience, 2024, 27, 109658
DOI: 10.1016/j.isci.2024.109658

Boosting Electrocatalytic Reduction of CO2 to HCOOH on Ni Single Atom Anchored WTe2 Monolayer

Yuefeng Zhang, Ruijie Yang, Hao Li and Zhiyuan Zeng

Small, 2022, 18
DOI: 10.1002/smll.202203759

Boron‐Coordinated Carbon‐Nitrogen Monolayer Supported Transition Metal Catalysts for Efficient Electrochemical CO2RR

Rui Wan, Bin Zhao and Zhongyao Li

Int J of Quantum Chemistry, 2025, 125
DOI: 10.1002/qua.70059

Transition metal doped into defective boron nitride nanotubes for CO2RR: Regulation of catalytic activity and mechanism by curvature effect

Qigang Chen, Qiang Ke, Xiuyun Zhao, Yingjie Feng, Qingrui Zhao, Jing Feng, Xingbo Ge and Xin Chen

Separation and Purification Technology, 2024, 338, 126552
DOI: 10.1016/j.seppur.2024.126552

Insight into the Mechanism of CO2 Chemical Fixation into Epoxides by Windmill-Shaped Polyoxovanadate and n-Bu4NX (X = Br, I)

Cong-Cong Zhao, Xiao-Fang Su, Run-Han Li, Li-Kai Yan and Zhong-Min Su

Inorg. Chem., 2024, 63, 14032
DOI: 10.1021/acs.inorgchem.4c01762

Precise Construction of High Metallicity and High Stability TM1/Cu2O(111) Single-Atom Catalysts by First-Principles

Haishan Yu, Lei Cui, Chunlei Wang, DaDi Zhang and Yuan Kong

Catal Lett, 2023, 153, 2633
DOI: 10.1007/s10562-022-04208-8