CO₂ Reduction to Methane and Ethylene on a Single-Atom Catalyst: A Grand Canonical Quantum Mechanics Study.

ABSTRACT: In recent years, two-dimensional metal-organic frameworks (2D MOF) have attracted great interest for their ease of synthesis and for their catalytic activities and semiconducting properties. The appeal of these materials is that they are layered and easily exfoliated to obtain a monolayer (or few layer) material with interesting optoelectronic properties. Moreover, they have great potential for CO₂ reduction to obtain solar fuels with more than one carbon atom, such as ethylene and ethanol, in addition to methane and methanol. In this paper, we explore how a particular class of 2D MOF based on a phthalocyanine core provides the reactive center for the production of ethylene and ethanol. We examine the reaction mechanism using the new grand canonical potential kinetics (GCP-K) or

SUBMITTER: Osella S 

PROVIDER: S-EPMC10557142 | biostudies-literature | 2023 Oct

REPOSITORIES: biostudies-literature