Cooperative CO$_2$ capture via oxalate formation on metal-decorated graphene

Inioluwa Christianah Popoola; Benjamin Xu Shi; Fabian Berger; Andrea Zen; Dario Alfè; Angelos Michaelides; Yasmine S. Al-Hamdani; .

doi:10.1103/PhysRevMaterials.9.015401

paper

Cooperative CO $_{2}$ capture via oxalate formation on metal-decorated graphene

arXiv:2406.03795 · doi:10.1103/PhysRevMaterials.9.015401

Abstract

CO $_{2}$ capture using carbon-based materials, particularly graphene and graphene-like materials, is a promising strategy to deal with CO $_{2}$ emissions. However, significant gaps remain in our understanding of the molecular-level interaction between CO $_{2}$ molecules and graphene, particularly, in terms of chemical bonding and electron transfer. In this work, we employ random structure search and density functional theory to understand the adsorption of CO $_{2}$ molecules on Ca, Sr, Na, K, and Ti decorated graphene surfaces. Compared to the pristine material, we observe enhanced CO $_{2}$ adsorption on the decorated graphene surfaces. Particularly on group 2 metals and titanium decorated graphene, CO $_{2}$ can be strongly chemisorbed as a bent CO $_{2}$ anion or as an oxalate, depending on the number of CO $_{2}$ molecules. Electronic structure analysis reveals the adsorption mechanism to involve an ionic charge transfer from the metal adatom to the adsorbed CO $_{2}$ . Overall, this study suggests that reducing CO $_{2}$ to oxalate on group 2 metals and titanium metal-decorated graphene surfaces is a potential strategy for CO $_{2}$ storage.

Main manuscript and Supplementary information provided

Cooperative CO2​ capture via oxalate formation on metal-decorated graphene

Abstract

References in corpus (2)

Cooperative CO $_{2}$ capture via oxalate formation on metal-decorated graphene