A DFT study of planar vs. corrugated graphene-like carbon nitride (g-C3N4) and its role in the catalytic performance of CO2 conversion

Author:

Azofra Luis Miguel12345,MacFarlane Douglas R.12345,Sun Chenghua12345

Affiliation:

1. ARC Centre of Excellence for Electromaterials Science (ACES)

2. School of Chemistry

3. Faculty of Science

4. Monash University

5. Clayton

Abstract

Graphene-like carbon nitride (g-C3N4), a metal-free 2D material that is of interest as a CO2 reduction catalyst, is stabilised by corrugation in order to minimise the electronic repulsions experienced by the N lone pairs located in their structural holes.

Funder

Australian Research Council

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

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