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Ti2CO2 MXene: a highly active and selective photocatalyst for CO2 reduction

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Abstract

Photocatalytic reduction of carbon dioxide (CO2) into hydrocarbons could promote the CO2 utilization and retard the greenhouse effect, which has gained much attention. Due to high surface–bulk ratio, two-dimensional materials can be promising candidates for catalysis. In this study, by means of first-principles computations, we have investigated the reduction of CO2 at the oxygen vacancy on MXene monolayers. Among Ti2CO2, V2CO2 and Ti3C2O2, Ti2CO2 has exhibited the best catalytic performance for the reduction of CO2. The reaction pathway CO2 → HCOO → HCOOH was found to be favorable with an energy barrier of 0.53 eV. The energy barriers of the reaction pathways for other single-carbon organic products were much higher, indicating high selectivity for HCOOH. Moreover, we have proposed that CO and H2 can introduce sufficient oxygen vacancies on O-terminated MXene. This study provides new insights into the design of catalysts for the reduction of CO2 and further widens the applications of MXene-based materials.

Graphical abstract: Ti2CO2 MXene: a highly active and selective photocatalyst for CO2 reduction

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Publication details

The article was received on 25 Apr 2017, accepted on 21 May 2017 and first published on 22 May 2017


Article type: Paper
DOI: 10.1039/C7TA03557H
Citation: J. Mater. Chem. A, 2017, Advance Article
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    Ti2CO2 MXene: a highly active and selective photocatalyst for CO2 reduction

    X. Zhang, Z. Zhang, J. Li, X. Zhao, D. Wu and Z. Zhou, J. Mater. Chem. A, 2017, Advance Article , DOI: 10.1039/C7TA03557H

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