journal article·2017-11-28

Understanding of Electrochemical Mechanisms for CO2 Capture and Conversion into Hydrocarbon Fuels in Transition-Metal Carbides (MXenes)

Neng Li, Xingzhu Chen, Wee-Jun Ong, Douglas R. MacFarlane, Xiujian Zhao, Anthony K. Cheetham, Chenghua Sun

ACS Nano· Volume 11· Issue 11
Publisher page

Abstract

Two-dimensional (2D) transition-metal (groups IV, V, VI) carbides (MXenes) with formulas M 3 C 2 have been investigated as CO 2 conversion catalysts with well-resolved density functional theory calculations. While MXenes from the group IV to VI series have demonstrated an active behavior for the capture of CO 2, the Cr 3 C 2 and Mo 3 C 2 MXenes exhibit the most promising CO 2 to CH 4 selective conversion capabilities. Our results predicted the formation of OCHO • and HOCO • radical species in the early hydrogenation steps through spontaneous reactions. This provides atomic level insights into the computer-aided screening for high-performance catalysts and the understanding of electrochemical mechanisms for CO 2 reduction to energy-rich hydrocarbon fuels, which is of fundamental significance to elucidate the elementary steps for CO 2 fixation.
Source: openalex_inverted_index · Quality: baseline

Research context

OpenAlex topics: MXene and MAX Phase Materials · Advanced Photocatalysis Techniques · 2D Materials and Applications

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

Affiliations

State Key Laboratory of Silicate Materials for Architectures, Wuhan University of Technology, Hubei, 430070, China

Department of Materials Science & Metallurgy, University of Cambridge, Cambridge, CB3 0FS, U.K.

Institute of Materials Research and Engineering (IMRE), Agency for Science, Technology and Research (A*STAR), 2 Fusionopolis Way, Innovis, Singapore 138634, Singapore

ARC Centre of Excellence for Electromaterials Science (ACES), School of Chemistry, Faculty of Science, Monash University, Clayton, VIC 3800, Australia

Department of Chemistry and Biotechnology, Faculty of Science, Engineering & Technology, Swinburne University of Technology, Hawthorn, VIC 3122, Australia

Funding

Ministry of Education of the People's Republic of China · Australian Research Council · Natural Science Foundation of Hubei Province · China Scholarship Council · National Natural Science Foundation of China · State Key Laboratory of Silicate Materials for Architectures, Wuhan University of Technology

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