文献类型：期刊文献

英文题名：Single transition metal atom embedded antimonene monolayers as efficient trifunctional electrocatalysts for the HER, OER and ORR: a density functional theory study

作者：Lu, Song[1];Huynh, Huong Lan[1];Lou, Fengliu[2];Guo, Kun[3];Yu, Zhixin[1]

机构：[1]Univ Stavanger, Dept Energy & Petr Engn, N-4036 Stavanger, Norway;[2]Beyonder AS, Kanakletta 2, N-4033 Stavanger, Norway;[3]Shaoxing Univ, Sch Chem & Chem Engn, Inst New Energy, Shaoxing 312000, Peoples R China

年份：2021

卷号：13

期号：30

起止页码：12885

外文期刊名：NANOSCALE

收录：SCI-EXPANDED(收录号：WOS:000683961200008)、、EI(收录号：20213310759292)、Scopus(收录号：2-s2.0-85112228280)、WOS

基金：This work was supported by the Norwegian Ministry of Education and Research. The computations were performed on resources provided by UNINETT Sigma2 -the National Infrastructure for High Performance Computing and Data Storage in Norway.

语种：英文

外文关键词：Cost effectiveness - Electrocatalysts - Electrolytic reduction - Atoms - Density functional theory - Electrolysis - Energy conversion - Oxygen - Electrocatalysis - Precious metals

外文摘要：Highly efficient, stable and cost-effective electrocatalysts for the hydrogen evolution reaction (HER), oxygen evolution reaction (OER), and oxygen reduction reaction (ORR) have been pursued for several decades. Herein, by employing density functional theory (DFT), a wide range of transition metal (TM = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ru, Rh, Pd, Ag, Cd, Ir, Pt and Au) atoms anchored on antimonene (Sb monolayer) with a single Sb vacancy as single-atom catalysts (SACs) were investigated for their HER, OER and ORR performance. The results indicate that the defective Sb monolayer can be stable. Some TM@Sb monolayers show excellent stability and good electrical conductivity, beneficial for electron transfer during electrocatalytic reactions. The Ir@ and Pt@Sb monolayers exhibit excellent HER performance, both with about -0.01 eV of Delta G(*H). The d band centre of the TM@Sb monolayer can be used to describe the binding strength between substrates and intermediates directly. The best OER electrocatalyst is the Pt@Sb monolayer, which shows an overpotential (eta(OER)) of 0.48 V. In contrast, the best ORR electrocatalyst is the Ag@Sb monolayer with an.ORR of 0.50 V, followed by Pd@, Rh@, Cd@ and Pt@Sb monolayers. Compared with pristine antimonene, only the noble metal atom could improve its OER and ORR performance effectively, and the Pt@Sb monolayer can be a trifunctional electrocatalyst for the HER/OER/ORR. Therefore, our calculations highlight a new type of SAC based on antimonene, which can be useful for energy conversion and storage.