SnS₂ Monolayer-Supported Transition Metal Atoms as Efficient Bifunctional Oxygen Electrocatalysts: A Theoretical Investigation

Abstract

It is of significance to pursue eminent catalytic activity and nonprecious bifunctional electrocatalysts for oxygen evolution reaction (OER) and oxygen reduction reaction (ORR), which is beneficial for renewable energy applications. Herein, the electrocatalytic performance of transition metal (TM) atoms supported on a SnS 2 monolayer was investigated using first-principles methods based on density functional theory in the present work. Our results reveal that TM atoms supported on the surface of the SnS 2 monolayer can effectively improve the catalytic performance of SnS 2 for OER and ORR. Interestingly, the OER/ORR overpotentials of Ni/SnS 2 and Pt/SnS 2 are estimated to be 0.38/0.62 and 0.37/0.58 V, respectively, showing promising catalytic performance. Moreover, the volcano plots also evince that the efficient bifunctional electrocatalysts for OER/ORR are SnS 2 monolayer-supported Ni or Pt atoms. This study will pave the way toward the synthesis of high-performance SnS 2 -based bifunctional oxygen electrocatalysts in future.

Bifunctional Single Atom Catalysts for Rechargeable Zinc–Air Batteries: From Dynamic Mechanism to Rational Design

“…were recognized as promising substrates to stabilize single Pt atoms. [75,76] Several types of 2D materials such as Nd 2 C, [77] Nd 4 C 3 , [78] Ti 2 C, [79] SnS 2 monolayers, [80] modified graphyne [81] were screened as promising substrates for Pt SACs toward bifunctional oxygen electrocatalysis. For instance, Kan et al designed an ideal model catalyst via doping single Pt atoms on surface of F-terminated Nd 2 CF 2 (Nd 2 CF 2 -VF-Pt), showing exceptional bifunctional oxygen electrocatalysis activity.…”

“…were recognized as promising substrates to stabilize single Pt atoms. [ 75,76 ] Several types of 2D materials such as Nd 2 C, [ 77 ] Nd 4 C 3 , [ 78 ] Ti 2 C, [ 79 ] SnS 2 monolayers, [ 80 ] modified graphyne [ 81 ] were screened as promising substrates for Pt SACs toward bifunctional oxygen electrocatalysis. For instance, Kan et al.…”

Review and Perspectives of Monolithic Metal–Organic Frameworks: Toward Industrial Applications

“…The construction of novel electrocatalysts for efficient and low-cost water electrolysis remains an important concept for clean and renewable energy technologies . An MOF as a coordinated unsaturated metal center can be a promising electrocatalyst.…”

“…The construction of novel electrocatalysts for efficient and low-cost water electrolysis remains an important concept for clean and renewable energy technologies. 93 An MOF as a coordinated unsaturated metal center can be a promising electrocatalyst. In renewable energy conversion, MOFs have received extensive attention in electrocatalysis (hydrogen evolution 94 and oxygen evolution reaction).…”

The metal–support interaction effect in the carbon-free PEMFC cathode catalysts

“…This is due to their unique morphology, large specic surface area, adjustable electronic structure, tuned defect degree, etc. 137,138 To date, a series of TMSs-supported metal composites (TMSs-M*) has been reported for application in PEMFCs, including TMSssupported metal nanoparticles, metal nanosheets, metal nanoclusters, and metal single atom. [139][140][141] Especially for the development of single atom catalysts (SACs), attention has been given toward designing ideal nanoscale supports for the anchoring of metal single atoms in PEMFC cathode catalysts, aiming to achieve the maximum atomic metal density and intrinsic properties of atomic metal active sites, clear structureactivity relationship, and remarkable ORR performance.…”