Single transition metal atom catalysts on Ti2CN2 for efficient CO2 reduction reaction

F Li, H Ai, C Shi, KH Lo, H Pan - International Journal of Hydrogen Energy, 2021 - Elsevier
F Li, H Ai, C Shi, KH Lo, H Pan
International Journal of Hydrogen Energy, 2021Elsevier
Electrochemical CO 2 reduction reaction (CO 2 RR) is an efficient way in the utilization of CO
2. In this work, single transition-metal (TM) atom (TM= Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn)
anchored on two-dimensional (2D) Ti 2 CN 2 are designed for CO 2 RR using density-
functional-theory (DFT) calculation. We show that Ti 2 CN 2 serves as an excellent substrate
to support single atom catalysts (SACs), compared to Ti 2 CO 2 and Ti 2 CF 2. We find that
the Sc, Ti and V supported on Ti 2 CN 2 show high catalytic activities to produce CO with a …
Abstract
Electrochemical CO2 reduction reaction (CO2RR) is an efficient way in the utilization of CO2. In this work, single transition-metal (TM) atom (TM = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn) anchored on two-dimensional (2D) Ti2CN2 are designed for CO2RR using density-functional-theory (DFT) calculation. We show that Ti2CN2 serves as an excellent substrate to support single atom catalysts (SACs), compared to Ti2CO2 and Ti2CF2. We find that the Sc, Ti and V supported on Ti2CN2 show high catalytic activities to produce CO with a low overpotential of 0.37, 0.27, and 0.23 eV, respectively. Differently, the Mn and Fe on Ti2CN2 are catalytically active for the production of HCOOH with a low overpotential of 0.32 and 0.43 eV, respectively. We further show that the negatively charged TM-Ti2CN2 can capture and activate CO2 more effectively, and the catalytic activity and selectivity can be significantly tuned by injecting extra electrons.
Elsevier
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