Journal
JOURNAL OF COLLOID AND INTERFACE SCIENCE
Volume 642, Issue -, Pages 273-282Publisher
ACADEMIC PRESS INC ELSEVIER SCIENCE
DOI: 10.1016/j.jcis.2023.03.094
Keywords
MXene-based single atom catalysts; Single atom catalyst; Two-dimensional transition-metal carbides; and nitrides; Electrocatalytic CO 2 reduction reaction; Activity descriptor; First principle calculation
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In this study, Ti2CO2 and O vacancy containing Ti2CO2 MXene-based single atom catalysts (SACs) were explored for electrocatalytic CO2 reduction reaction (CO2RR) to CO. Ni-Ov-Ti2CO2 showed promising results as a catalyst for CO2RR to CO, with a high limiting potential and selectivity. Furthermore, a novel activity descriptor based on the TM-Ti-O group valence state was proposed for CO2RR. This work highlights the potential of Ti2CO2-based Ni SAC as a catalyst for CO2RR and provides a design principle for MXene-based SACs.
Electrocatalytic CO2 reduction reaction (CO2RR) to CO is a logical approach to achieve a carbon-neutral cycle. In this work, a series of Ti2CO2 and O vacancy containing Ti2CO2 MXene-based transition metal (TM) single atom catalysts (SACs), including TM-Ti2CO2 and TM-Ov-Ti2CO2, are explored for high -performance CO2RR. Sc/Ti/V/Cr-Ti2CO2 and Ni-Ov-Ti2CO2 are screened out with limiting potential (UL) more positive than-0.50 V. Ni-Ov-Ti2CO2 is a candidate catalyst for CO2RR to CO, considering its activity with UL of-0.27 eV, and the selectivity relevant to hydrogen evolution reaction and HCOOH production. Meanwhile, a novel activity descriptor of TM-Ti-O group valence state is proposed according to that TMs work in synergy with coordinated Ti and O atoms and a level of around 0.64 e- benefits to CO2RR. This work highlights oxygen vacancy containing Ti2CO2-based Ni SAC as a promising catalyst for CO2RR, and provides a feasible electronic structure design principle for guiding the design of MXene-based SACs for CO2RR.& COPY; 2023 Elsevier Inc. All rights reserved.
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