The Section “Computational Catalysis” of Catalysts (ISSN: 2073-4344) is dedicated to publishing original computational-based investigations within the broad field of catalysis. This includes the development of new computational techniques and screening methods, as well as the rigorous application of current computational tools for discovering new catalysts, reaction mechanisms, or catalytic processes.

Computational catalysis serves as a crucial link between theory and experiment in chemistry. By bridging the gap between computational modeling and laboratory practice, it promotes meaningful collaboration between experimentalists and theoreticians. The advances in modeling are linked to, and systematically validated by, numerous old and new experimental insights, fostering fruitful cooperation between different chemistry groups.

As they are in open access format, you have free and unlimited access to the full texts of all the articles published in our journal. We welcome you to read our most highly cited papers published in 2023 and 2024 in the “Computational Catalysis” Section:

1. “Electrocatalytic Oxygen Reduction to Hydrogen Peroxide on Graphdiyne-Based Single-Atom Catalysts: First-Principles Studies”
by Kangkang Lian, Qiang Wan, Rong Jiang and Sen Lin
Catalysts 2023, 13(2), 307; https://doi.org/10.3390/catal13020307
Available online: https://www.mdpi.com/2073-4344/13/2/307

2. “Density Functional Theory Study of CuAg Bimetal Electrocatalyst for CO₂RR to Produce CH₃OH”
by Sensen Xue, Xingyou Liang, Qing Zhang, Xuefeng Ren, Liguo Gao, Tingli Ma and Anmin Liu
Catalysts 2024, 14(1), 7; https://doi.org/10.3390/catal14010007
Available online: https://www.mdpi.com/2073-4344/14/1/7

3. “Hydrogenation of CO₂ to Valuable C₂-C₅ Hydrocarbons on Mn-Promoted High-Surface-Area Iron Catalysts”
by Trino A. Zepeda, Sandra Aguirre, Yunuen I. Galindo-Ortega, Alfredo Solís-Garcia, Rufino M. Navarro Yerga, Barbara Pawelec, Juan C. Fierro-Gonzalez and Sergio Fuentes  
Catalysts 2023, 13(6), 954; https://doi.org/10.3390/catal13060954
Available online: https://www.mdpi.com/2073-4344/13/6/954

4. “Air-Stable Efficient Nickel Catalyst for Hydrogenation of Organic Compounds”
by Vladyslav V. Subotin, Mykyta O. Ivanytsya, Anastasiya V. Terebilenko, Pavel S. Yaremov, Olena O. Pariiska, Yuri M. Akimov, Igor E. Kotenko, Tomash M. Sabov, Mykhailo M. Kurmach, Sergey V. Ryabukhin et al.
Catalysts 2023, 13(4), 706; https://doi.org/10.3390/catal13040706
Available online: https://www.mdpi.com/2073-4344/13/4/706

5. “DFT Study of CO₂ Reduction Reaction to CH3OH on Low-Index Cu Surfaces”
by Qian Xue, Xuede Qi, Kun Li, Yi Zeng, Feng Xu, Kai Zhang, Tingting Yang, Xueqiang Qi and Jinxia Jiang
Catalysts 2023, 13(4), 722; https://doi.org/10.3390/catal13040722
Available online: https://www.mdpi.com/2073-4344/13/4/722

6. “Effect of Alkoxy Substituents on the Regioselectivity of Catalytic C-H Activation in Benzoic Acids: Experimental and DFT Study”
by Vladimir B. Kharitonov, Dmitry V. Muratov, Yulia V. Nelyubina and Dmitry A. Loginov
Catalysts 2023, 13(2), 389; https://doi.org/10.3390/catal13020389
Available online: https://www.mdpi.com/2073-4344/13/2/389

7. “Kinetics of Electrocatalytic Oxygen Reduction Reaction over an Activated Glassy Carbon Electrode in an Alkaline Medium”
by Munira Siddika, Nazmul Hosen, Raed H. Althomali, Jehan Y. Al-Humaidi, Mohammed M. Rahman and Mohammad A. Hasnat
Catalysts 2024, 14(3), 164; https://doi.org/10.3390/catal14030164
Available online: https://www.mdpi.com/2073-4344/14/3/164

8. “Computational Modelling of Pyrrolic MN₄ Motifs Embedded in Graphene for Catalyst Design”
by Jian Liang Low and Beate Paulus
Catalysts 2023, 13(3), 566; https://doi.org/10.3390/catal13030566
Available online: https://www.mdpi.com/2073-4344/13/3/566

9. “Rational Design of Cyclodextrin Glycosyltransferase with Improved Hesperidin Glycosylation Activity”
by Hanchi Chen, Jiajun Wang, Yi Liu, Yongfan Chen, Chunfeng Wang, Linjiang Zhu, Yuele Lu and Xiaolong Chen
Catalysts 2023, 13(5), 885; https://doi.org/10.3390/catal13050885
Available online: https://www.mdpi.com/2073-4344/13/5/885

10. “Density Functional Theory Study of Mechanism of Reduction of N₂O by CO over Fe-ZSM-5 Zeolites”
by Ning Yuan, Congru Gao, Xiuliang Sun and Jianwei Li
Catalysts 2024, 14(1), 49; https://doi.org/10.3390/catal14010049
Available online: https://www.mdpi.com/2073-4344/14/1/49

If you are an active researcher in the field and are passionate about participating in cutting-edge research publications, please do not hesitate to contact the Section Managing Editor, Ms. Viola Zhou (viola.zhou@mdpi.com).