Two-Dimensional Organometallic TM3–C12S12 Monolayers for Electrocatalytic Reduction of CO2

Jin Hang Liu, Li Ming Yang, Eric Ganz

Research output: Contribution to journalArticlepeer-review

35 Scopus citations

Abstract

Organometallic nanosheets are a versatile platform for design of efficient electrocatalyst materials due to their high surface area and uniform dispersion of metal active sites. In this paper, we systematically investigate the electrocatalytic performance of the first transition metal series TM3–C12S12 monolayers on CO2 using spin-polarized density functional theory. The calculations show that TM3–C12S12 exhibits excellent catalytic activity and selectivity in the catalytic reduction in CO2. The main reduction products of Sc, Ti, and Cr are CH4. V, Mn, Fe and Zn mainly produce HCOOH, and Co produces HCHO, while CO is the main product for Ni and Cu. For Sc, Ti, and Cr, the overpotentials are >0.7 V, while for V, Mn, Fe, Co, Ni, Cu, Zn, the overpotentials are very low and range from 0.27 to 0.47 V. Therefore, our results indicate that many of the TM3–C12S12 monolayers are expected to be excellent and efficient CO2 reduction catalysts.

Original languageEnglish (US)
Pages (from-to)193-200
Number of pages8
JournalEnergy and Environmental Materials
Volume2
Issue number3
DOIs
StatePublished - Sep 2019

Bibliographical note

Funding Information:
J.-H. L and L.-M. Y. gratefully acknowledge support from the National Natural Science Foundation of China (21673087 and 21873032), and startup fund (2006013118 and 3004013105) from Huazhong University of Science and Technology, and the Fundamental Research Funds for the Central Universities (2019kfyRCPY116). The authors thank the Minnesota Supercomputing Institute (MSI) at the University of Minnesota for supercomputing resources. The work was carried out at LvLiang Cloud Computing Center of China, and the calculations were performed on TianHe-2.

Funding Information:
J.‐H. L and L.‐M. Y. gratefully acknowledge support from the National Natural Science Foundation of China (21673087 and 21873032), and startup fund (2006013118 and 3004013105) from Huazhong University of Science and Technology, and the Fundamental Research Funds for the Central Universities (2019kfyRCPY116). The authors thank the Minnesota Supercomputing Institute (MSI) at the University of Minnesota for supercomputing resources. The work was carried out at LvLiang Cloud Computing Center of China, and the calculations were performed on TianHe‐2.

Publisher Copyright:
© 2019 Zhengzhou University

Keywords

  • density functional theory
  • electrocatalytic reduction of CO
  • organometallic TM–CS Monolayers
  • single atom catalyst
  • two-dimensional materials

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