Catalysts (ISSN: 2073-4344) has launched the Section “Computational Catalysis”, which 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.

We welcome you to read the top cited papers published in 2021 and 2022. As they are open access publications, you have free and unlimited access to the full text of all of the articles published in our journal.

1. “A Review: Scanning Electrochemical Microscopy (SECM) for Visualizing the Real-Time Local Catalytic Activity”
by Anant Preet and Tzu-En Lin 
Catalysts 2021, 11(5), 594; https://doi.org/10.3390/catal11050594
Available online: https://www.mdpi.com/2073-4344/11/5/594

2. “Sol-Gel Synthesis of ZnO Nanoparticles Using Different Chitosan Sources: Effects on Antibacterial Activity and Photocatalytic Degradation of AZO Dye”
by Ilham Ben Amor, Hadia Hemmami, Salah Eddine Laouini, Mohammed Sadok Mahboub and Ahmed Barhoum
Catalysts 2022, 12(12), 1611; https://doi.org/10.3390/catal12121611
Available online: https://www.mdpi.com/2073-4344/12/12/1611

3. “A Force Field for a Manganese-Vanadium Water Oxidation Catalyst: Redox Potentials in Solution as Showcase”
by Gustavo Cárdenas, Philipp Marquetand, Sebastian Mai and Leticia González
Catalysts 2021, 11(4), 493; https://doi.org/10.3390/catal11040493
Available online: https://www.mdpi.com/2073-4344/11/4/493

4. “Cu/O Frustrated Lewis Pairs on Cu Doped CeO₂(111) for Acetylene Hydrogenation: A First-Principles Study”
by Shulan Zhou, Qiang Wan and Shulan Zhou
Catalysts 2022, 12(1), 74; https://doi.org/10.3390/catal12010074
Available online: https://www.mdpi.com/2073-4344/12/1/74

5. “Non-Idealities in Lab-Scale Kinetic Testing: A Theoretical Study of a Modular Temkin Reactor”
by Gregor D. Wehinger, Bjarne Kreitz and C. Franklin Goldsmith
Catalysts 2022, 12(3), 349; https://doi.org/10.3390/catal12030349
Available online: https://www.mdpi.com/2073-4344/12/3/349

6. “Electrochemical Characteristics of Nanosized Cu, Ni, and Zn Cobaltite Spinel Materials”
by Mohamed Mokhtar M. Mostafa, Wejdan Bajafar, Lin Gu, Katabathini Narasimharao, Mohamed Abdel Salam, Abdulmohsen Alshehri, Nezar H. Khdary, Sulaiman Al-Faifi and Abhishek Dutta Chowdhury
Catalysts 2022, 12(8), 893; https://doi.org/10.3390/catal12080893
Available online: https://www.mdpi.com/2073-4344/12/8/893

7. “Visible Light Active Magnesium Silicate–Graphitic Carbon Nitride Nanocomposites for Methylene Blue Degradation and Pb²⁺ Adsorption“
by Muhmmed Ali Alnassar, Abdulmohsen Alshehri and Katabathini Narasimharao
Catalysts 2022, 12(10), 1256; https://doi.org/10.3390/catal12101256
Available online: https://www.mdpi.com/2073-4344/12/10/1256

8. “Mechanism of Guaiacol Hydrodeoxygenation on Cu (111): Insights from Density Functional Theory Studies”
by Destiny Konadu, Caroline Rosemyya Kwawu, Richard Tia, Evans Adei and Nora Henriette de Leeuw
Catalysts 2021, 11(4), 523; https://doi.org/10.3390/catal11040523
Available online: https://www.mdpi.com/2073-4344/11/4/523

9. “Amalgamated Titanium Oxide-Carbon Hollow Sphere/Nickel-Layered Double Hydroxide as an Efficient Photocatalyst for the Degradation of Methyl Orange“
by Auhood S. Al-Soihi, Qana A. Alsulami and Mohamed Mokhtar M. Mostafa
Catalysts 2022, 12(10), 1200; https://doi.org/10.3390/catal12101200
Available online: https://www.mdpi.com/2073-4344/12/10/1200

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. Cathy Yang (cathy.yang@mdpi.com).