Rahadian Zainul, Ali B.M. Ali, Dheyaa J. Jasim, Alaa Dhari Jawad Al-Bayati, Irwanjot Kaur, Abhishek Kumar, Ibrahim Mahariq, Mohd Abul Hasan, Saiful Islam, M.W. Kareem
Developing sophisticated electrocatalysts is crucial in capturing chemically unreactive CO2 and transforming it into valuable products like fuel. This is essential for effectively tackling the issues of energy crisis and greenhouse gas emissions while maintaining considerable sustainability standards. Nevertheless, effectively managing the selectivity of products while maintaining a small overpotential remains a challenging task. Present work utilized density functional theory (DFT) for studying electrocatalytic potential of various single transition metals (TMs), such as cobalt, iron, and manganese, in process of carbon dioxide reduction reaction (CO2RR). Effectiveness of CO2RR was evaluated for each TM by analyzing their interaction with reaction intermediates (CHO, CO, and COOH) when incorporated into biphenyl monolayer (BPM) systems. Based on the analysis of ΔE values and barriers, it was determined that incorporating Fe into the biphenyl monolayer system is the most efficacious approach for the CO2RR to generate methane. This configuration achieves an exceptionally low overpotential potential (UL) of −0.36 V. In hydrogen evolution reaction (HER), it was observed that CO2 exhibits a higher affinity for occupying the activation site on Fe-BPM compared to H2. This difference in adsorption energy (Ead) (−0.94 eV for CO2 vs. −0.43 eV for H2) highlights their distinct behaviors. Additionally, Fe-BPM effectively suppresses the HER during the CO2RR process, as indicated by the HER's UL of −0.43 V. Findings of present study are anticipated to provide a novel direction in the advancement of electrocatalysts with low potential, while simultaneously exhibiting remarkable selectivity and activity for CO2RR. © 2024 Hydrogen Energy Publications LLC
Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Negeri Padang, Indonesia; Center for Advanced Material Processing, Artificial Intelligence, and Biophysics Informatics (CAMPBIOTICS), Universitas Negeri Padang, Indonesia; Faculty of Engineering, Warith Al-Anbiyaa University, Karbala, 56001, Iraq; Department of Petroleum Engineering, Al-Amarah University College, Maysan, Iraq; Department of Chemical Engineering and Petroleum Industries, Al-Mustaqbal University College, Hilla, 51001, Iraq; Department of Biotechnology and Genetics, Jain (Deemed-to-be) University, Karnataka, Bengaluru, 560069, India; Department of Allied Healthcare and Sciences, Vivekananda Global University, Rajasthan, Jaipur, 303012, India; School of Pharmacy-Adarsh Vijendra Institute of Pharmaceutical Sciences, Shobhit University, Uttar Pradesh, Gangoh, 247341, India; Department of Pharmacy, Arka Jain University, Jharkhand, Jamshedpur, 831001, India; GUST Engineering and Applied Innovation Research Center (GEAR), Gulf University for Science and Technology, Mishref, Kuwait; Department of Medical Research, China Medical University Hospital, China Medical University, Taichung, Taiwan; Civil Engineering Department, College of Engineering, King Khalid University, Abha, 61421, Saudi Arabia; Department of Mechanical Engineering, Faculty of Engineering and Technology, Kwara State University, Malete, Nigeria; Department of Mechanical Engineering Universiti Teknologi PETRONAS, Perak, Bandar Seri Iskandar, Malaysia; INTI International University, Negeri Sembilan, Nilai, 71800, Malaysia; Superior University, Lahore, Pakistan
