First-principles study of direct CO₂ dissociation on Ni-decorated graphene

• Main Author: Bautista, Reilly V.
• Format: text
• Language: English
• Published: Animo Repository 2024
• Subjects: Carbon dioxide; Dissociation; Nickel; Graphene; Greenhouse gases; Physical Chemistry; Physics
• Online Access: https://animorepository.dlsu.edu.ph/etdm_physics/18; https://animorepository.dlsu.edu.ph/context/etdm_physics/article/1018/viewcontent/2024_Bautista_First_principles_study_of_direct_CO__dissociation_on_Ni_decorated.pdf
• Institution: De La Salle University

One way to mitigate the effects of the anthropogenic climate change is to significantly reduce the level of greenhouse gases in the atmosphere such as CO₂. The relatively high dissociation energy of CO₂ poses a major challenge in designing an industrial process to break it down. In this study, the feasibility of using single-atom Ni-decorated graphene as a catalyst for the direct CO₂ dissociation process (defined in two steps: (1) CO₂ → CO + O and (2) CO → C + O) was determined through a combination of density functional theory and climbing image nudged elastic band method. It is found out that the Ni-decorated graphene significantly reduced the associated dissociation energy for each step. While not exhaustive, this study opens a new avenue for investigating the feasibility of CO₂ dissociation as a viable industrial process and also the use of graphene as a support structure in industrial processes.