Open AccessTwo‐Dimensional Organometallic TM 3 –C 12 S 12 Monolayers for Electrocatalytic Reduction of CO 2
Author(s) -
Liu JinHang,
Yang LiMing,
Ganz Eric
Publication year - 2019
Publication title -
energy and environmental materials
Language(s) - English
Resource type - Journals
ISSN - 2575-0356
DOI - 10.1002/eem2.12048
Subject(s) - monolayer , electrocatalyst , catalysis , transition metal , materials science , metal , density functional theory , selectivity , inorganic chemistry , chemistry , nanotechnology , computational chemistry , electrochemistry , metallurgy , electrode , biochemistry
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 TM 3 –C 12 S 12 monolayers on CO 2 using spin‐polarized density functional theory. The calculations show that TM 3 –C 12 S 12 exhibits excellent catalytic activity and selectivity in the catalytic reduction in CO 2 . The main reduction products of Sc, Ti, and Cr are CH 4 . 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 TM 3 –C 12 S 12 monolayers are expected to be excellent and efficient CO 2 reduction catalysts.