Work

Associative vs. dissociative binding of CO 2 on M 4 transition metal clusters

Year: 2025

Type: article

Abstract: Density functional theory calculations were performed to determine reaction paths for the reaction of CO2 with M4 transition metal clusters (M = Nb, Mo, Ru, Rh, Pd, Ag, Pt). Geometries incorporating associatively bound (CO2), partly dissociated (O + CO) and fully dissociated (O + C + O) carbon dioxide were identified for all clusters except Ag4. Nb4 and Mo4 are likely to dissociate CO2 fully. For Ru4, both partly and fully dissociative geometries were competitive, while Rh4, Pd4 and Pt4 activate CO2 without breaking either CO bond. Ag4 was found to interact only minimally with CO2. The change in νbend and the energy of the CO2 πu orbital in the physisorbed M4CO2 capture species were both found to correlate with the eventual fate of the CO2 molecule.

Source: Physical Chemistry Chemical Physics

DOI: 10.1039/d5cp03419a

Authors: Sherfi Sherif, Bala Aakash Velmurugan, Naeem Abbas, Muskanbanu Shaikh, Matthew A. Addicoat

Institution: Nottingham Trent University

Language: English

Topic: CO2 Reduction Techniques and Catalysts

Subfield: Renewable Energy, Sustainability and the Environment

Field: Energy

Domain: Physical Sciences

SDG: Climate action

Open Access status: hybrid

Funder: Engineering and Physical Sciences Research Council