Coordination engineering of transition metal doped in B 2 CN 3 electrocatalyst to enhance efficient carbon dioxide reduction reaction Waqed H. Hassan a,i , Anjan Kumar b , G.V. Siva Prasad c , Bhanu Juneja d , Muna Salih Merza e , Abdulrahman A. Almehizia f , Devendra Pratap Rao g,* , Chou-Yi Hsu h,** a Department of Civil Engineering, College of Engineering, University of Kerbala, Kerbala, 56001, Iraq b Department of Electronics and Communication Engineering, GlA University, Mathura, 281406, India c Department of Basic Sciences and Humanities, Raghu Engineering College, Visakhapatnam, Andhra Pradesh, 531162, India d Centre for Research Impact & Outcome, Chitkara University Institute of Engineering and Technology, Chitkara University, Rajpura, 140401, Punjab, India e Prosthetic Dental Techniques Department, College of Health and Medical Techniques, 51001, Babylon, Iraq f Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, PO Box 2457, Riyadh, 11451, Saudi Arabia g Department of Chemistry, Coordination Chemistry Laboratory, Dayanand Anglo-Vedic (PG) College, Kanpur, 208001, U.P., India h Thunderbird School of Global Management, Arizona State University Tempe Campus, Phoenix, Arizona, 85004, USA i University of Warith Al-Anbiyaa, Kerbala, 56001, Iraq A R T I C L E INFO Handling Editor: Fabio Aric` o Keywords: Carbon dioxide reduction Hydrogen evolution reaction Transition metal-doped B 2 CN Electrocatalyst ABSTRACT One of the effective strategies adopted for mitigating the challenges posed by the elevated emission of CO 2 is its electrochemical reduction into valuable products. This work employs DFT to investigate a transition metal-doped B 2 CN 3 electrocatalyst, which is one of the significantly se- lective and stable electrocatalysts for the carbon dioxide reduction reaction (CRR). Various transition metals, including cobalt, chromium, iron, and nickel, were utilized for doping to explore different electrocatalysts. The DFT indicated that the Fe–B 2 CN 3 effectively adhered and activated CO 2 , as confirmed by analyses of the crystal orbital Hamilton population, Bader charge, charge density differences and partial density of states. The limiting potential for CRR was  0.41 V, in contrast to the hydrogen evolution reaction (HER) at  0.244 V, with formaldehyde iden- tified as the primary product. The B 2 CN 3 exhibited a preference for CO 2 reduction while effec- tively suppressing the HER. This research highlights the promising application of the modified B 2 CN 3 as a highly-efficient electrocatalyst for CRR and offers invaluable theoretical insights for designing efficient CRR electrocatalysts. 1. Introduction The emission of CO 2 is significantly harming the world, leading to a rise in the atmospheric pollution, ocean acidification, an * Corresponding author. ** Corresponding author. E-mail addresses: devendraprataprao@yahoo.com (D.P. Rao), t545316@gmail.com (C.-Y. Hsu). Contents lists available at ScienceDirect Sustainable Chemistry and Pharmacy journal homepage: www.elsevier.com/locate/scp https://doi.org/10.1016/j.scp.2025.101951 Received 11 December 2024; Received in revised form 27 January 2025; Accepted 5 February 2025 Sustainable Chemistry and Pharmacy 44 (2025) 101951 Available online 10 February 2025 2352-5541/© 2025 Elsevier B.V. All rights are reserved, including those for text and data mining, AI training, and similar technologies.