Perspective on computational reaction prediction using machine learning methods in heterogeneous catalysis

Jiayan Xu, Xiao-Ming Cao and P. Hu

Phys. Chem. Chem. Phys., 2021, 23, 11155
DOI: 10.1039/D1CP01349A

Constructing strain in electrocatalytic materials for CO2 reduction reactions

Junshan Lin and Ning Zhang

Green Chem., 2024, 26, 4449
DOI: 10.1039/D4GC00514G

Potential-dependent C–C coupling mechanism and activity of C2 formation in the electrocatalytic reduction of CO2 on defective Cu(100) surfaces

Hong Liu and Bo Yang

Chem. Commun., 2022, 58, 709
DOI: 10.1039/D1CC06735D

Selective electroreduction of CO2 into CO over Ag and Cu decorated carbon nanoflakes

Ahmad Faraz, Waheed Iqbal, Shayan Gul, Fehmida K. Kanodarwala, Muhammad Nadeem Zafar, Guobao Xu and Muhammad Arif Nadeem

Energy Adv., 2024, 3, 2367
DOI: 10.1039/D4YA00462K

Electrochemical CO2 reduction on Pd-based electrodes: from mechanism understanding to rational catalyst design

Tian-Wen Jiang, Kun Jiang and Wen-Bin Cai

J. Mater. Chem. A, 2024, 12, 21515
DOI: 10.1039/D4TA02379J

Modelling the activity trend of the hydrogen oxidation reaction under constant potential conditions

Wenhui Ling, Jian Liu and Bo Yang

Chem. Commun., 2024, 60, 9829
DOI: 10.1039/D4CC01825G

Bi2S3nanorods grown on multiwalled carbon nanotubes as highly active catalysts for CO2electroreduction to formate

Fangfang Yang, Zailai Xie, Xuke Huang, Xiangyang Yin, Weifeng Zhang, Yongkui Huang and Daijun Zhang

Phys. Chem. Chem. Phys., 2023, 25, 9198
DOI: 10.1039/D2CP05761A

Ag@Pd bimetallic structures for enhanced electrocatalytic CO2 conversion to CO: an interplay between the strain effect and ligand effect

Zuolong Chen, Xiyang Wang, Lei Wang and Yimin A. Wu

Nanoscale, 2022, 14, 11187
DOI: 10.1039/D2NR03079A

Theoretical Insights into the Formation Mechanism of Methane, Ethylene and Methanol in Fischer‐Tropsch Synthesis at Co2C Surfaces

Jeremie Zaffran and Bo Yang

ChemCatChem, 2021, 13, 2674
DOI: 10.1002/cctc.202100216

Rational Design of Axially Halogen-Coordinated Ni–N–C Single-Atom Catalysts for CO2 Electroreduction: A Density Functional Theory Study

Yue Zhu, Wei Wei, Zhiyi Li and Zhijun Liu

Energy Fuels, 2026, 40, 6995
DOI: 10.1021/acs.energyfuels.6c00347

Tunable activity of electrocatalytic CO dimerization on strained Cu surfaces: Insights from ab initio molecular dynamics simulations

Hong Liu, Jian Liu and Bo Yang

Chinese Journal of Catalysis, 2022, 43, 2898
DOI: 10.1016/S1872-2067(21)64044-5

Understanding of strain effect on Mo-based MXenes for electrocatalytic CO2 reduction

Dongyue Gao, Yue Xu, Zhe Liu, Yadong Yu, Chao Yu, Yi Fang, Yang Huang, Chengchun Tang and Zhonglu Guo

Applied Surface Science, 2024, 654, 159501
DOI: 10.1016/j.apsusc.2024.159501

Theoretical investigation of CO2 hydrogenation to methanol catalyzed on Pd-Ga bimetallic catalysts: Insights into the effects of Ga in different coordination environments

Xiaojuan Liang, Huqiong Liu, Xiangyang Liu, Jiajia Yang, DongHui Xu, Laicai Li and Liuxia Liu

Applied Surface Science, 2024, 671, 160699
DOI: 10.1016/j.apsusc.2024.160699

Basal Plane Activation via Grain Boundaries in Monolayer MoS2 for Carbon Dioxide Reduction

Ying Zhao, Yiqing Chen, Pengfei Ou and Jun Song

ACS Catal., 2023, 13, 12941
DOI: 10.1021/acscatal.3c03113

Electrocatalytic oxidation of ammonia on Pt: Mechanistic insights into the formation of N2 in alkaline media

Kunran Yang, Jian Liu and Bo Yang

Journal of Catalysis, 2022, 405, 626
DOI: 10.1016/j.jcat.2021.10.029

Ultra‐thin Pd and CuPd Bimetallic Alloy Nanosheets for Electrochemical Reduction of CO2

Venkata Sai Sriram Mosali, Linbo Li, Graeme Puxty, Michael D. Horne, Alan M. Bond and Jie Zhang

ChemElectroChem, 2022, 9
DOI: 10.1002/celc.202101227

Tuning the intermediate reaction barriers by a CuPd catalyst to improve the selectivity of CO2 electroreduction to C2 products

Li Zhu, Yiyang Lin, Kang Liu, Emiliano Cortés, Hongmei Li, Junhua Hu, Akira Yamaguchi, Xiaoliang Liu, Masahiro Miyauchi, Junwei Fu and Min Liu

Chinese Journal of Catalysis, 2021, 42, 1500
DOI: 10.1016/S1872-2067(20)63754-8

Effects of surface diffusion in electrocatalytic CO2 reduction on Cu revealed by kinetic Monte Carlo simulations

Jinghan Li, Ilaria Maresi, Yanwei Lum and Joel W. Ager

The Journal of Chemical Physics, 2021, 155
DOI: 10.1063/5.0068517

Recent Progress on Copper‐Based Bimetallic Heterojunction Catalysts for CO2 Electrocatalysis: Unlocking the Mystery of Product Selectivity

Jiabao Huang, Xinping Zhang, Jiao Yang, Jianmin Yu, Qingjun Chen and Lishan Peng

Advanced Science, 2024, 11
DOI: 10.1002/advs.202309865

Site‐Specific Axial Oxygen Coordinated FeN4 Active Sites for Highly Selective Electroreduction of Carbon Dioxide

Ting Zhang, Xu Han, Hong Liu, Martí Biset‐Peiró, Jian Li, Xuan Zhang, Pengyi Tang, Bo Yang, Lirong Zheng, Joan Ramon Morante and Jordi Arbiol

Adv Funct Materials, 2022, 32
DOI: 10.1002/adfm.202111446

Efficient photoreduction of diluted CO2 using lattice-strained Ni1−xSe nanoflowers

Shujie Liang, Gongchang Zeng, Xiaohui Zhong, Hong Deng, Zuqi Zhong, Zhang Lin and Jianlin Huang

Journal of CO2 Utilization, 2022, 64, 102193
DOI: 10.1016/j.jcou.2022.102193

Addressing the Carbonate Issue: Electrocatalysts for Acidic CO2 Reduction Reaction

Weixing Wu, Liangpang Xu, Qian Lu, Jiping Sun, Zhanyou Xu, Chunshan Song, Jimmy C. Yu and Ying Wang

Advanced Materials, 2025, 37
DOI: 10.1002/adma.202312894

Heterostructured Pd/PdO nanowires for selective and efficient CO2 electroreduction to CO

Tian-Jiao Wang, Wen-Sheng Fang, Yi-Ming Liu, Fu-Min Li, Pei Chen and Yu Chen

Journal of Energy Chemistry, 2022, 70, 407
DOI: 10.1016/j.jechem.2022.03.001

First-Principles-Based Microkinetic Simulations of CO2 Hydrogenation to Methanol over Intermetallic GaPd2: Method Development to Include Complex Interactions between Surface Adsorbates

Panpan Wu, Jeremie Zaffran, Dongyang Xu and Bo Yang

J. Phys. Chem. C, 2020, 124, 15977
DOI: 10.1021/acs.jpcc.0c03975

Promotional Role of a Cation Intermediate Complex in C2 Formation from Electrochemical Reduction of CO2 over Cu

Hong Liu, Jian Liu and Bo Yang

ACS Catal., 2021, 11, 12336
DOI: 10.1021/acscatal.1c01072

Efficient electrocatalytic CO2 reduction on Ti3C2O2 surfaces: The effect of single-atom TM anchoring on product selectivity

Yuxin Zhou, Haijie Cao, Zexiu An, Mingxue Li, Yanru Huo, Jinchan Jiang, Ju Xie and Maoxia He

Applied Surface Science, 2023, 616, 156492
DOI: 10.1016/j.apsusc.2023.156492

Single-atom catalysts (SACs) for CO 2 to CO conversion using Cu, Ni, and Co on graphene flakes support; a DFT study

Nabiallah Abdollahi and Hossein Tavakol

Fullerenes, Nanotubes and Carbon Nanostructures, 2025, 33, 404
DOI: 10.1080/1536383X.2024.2412665