{"title":"Ni–P codoping engineered MoS2 basal planes for electrocatalytic water splitting: Insights from density functional theory","authors":"Le Thanh Phuong, Sampath Prabhakaran, Do Hwan Kim","doi":"10.1039/d4ta04025b","DOIUrl":null,"url":null,"abstract":"The development of efficient bifunctional electrocatalysts for hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) in water splitting is crucial for clean energy generation. This study investigated the potential of substitutional heteroatom doping in metallic 1T-phase MoS2 monolayers (MLs) using first-principles calculations. Ni and P codoping significantly improved the electrical conductivity and active site reactivity of the distorted 1T-MoS2 lattice. Doping modulated the electronic band structure, inducing spin-polarized states with enhanced d-band conductivity near the Fermi level. This manipulation, governed by the altered valence and conduction bands, also facilitated efficient charge transfer and reduced interfacial resistance. Furthermore, the strong dopant promoted the adsorption behavior at various active sites on the surface, lowering the Gibbs free energy for the HER (0.083 eV) and decreasing the OER overpotential (0.39 V). Therefore, the heteroatom doping of 1T-MoS2 MLs is a powerful strategy for developing advanced and low-cost electrocatalysts that can accelerate water splitting and operate without platinum.","PeriodicalId":82,"journal":{"name":"Journal of Materials Chemistry A","volume":null,"pages":null},"PeriodicalIF":10.7000,"publicationDate":"2024-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Materials Chemistry A","FirstCategoryId":"88","ListUrlMain":"https://doi.org/10.1039/d4ta04025b","RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
The development of efficient bifunctional electrocatalysts for hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) in water splitting is crucial for clean energy generation. This study investigated the potential of substitutional heteroatom doping in metallic 1T-phase MoS2 monolayers (MLs) using first-principles calculations. Ni and P codoping significantly improved the electrical conductivity and active site reactivity of the distorted 1T-MoS2 lattice. Doping modulated the electronic band structure, inducing spin-polarized states with enhanced d-band conductivity near the Fermi level. This manipulation, governed by the altered valence and conduction bands, also facilitated efficient charge transfer and reduced interfacial resistance. Furthermore, the strong dopant promoted the adsorption behavior at various active sites on the surface, lowering the Gibbs free energy for the HER (0.083 eV) and decreasing the OER overpotential (0.39 V). Therefore, the heteroatom doping of 1T-MoS2 MLs is a powerful strategy for developing advanced and low-cost electrocatalysts that can accelerate water splitting and operate without platinum.
期刊介绍:
The Journal of Materials Chemistry A, B & C covers a wide range of high-quality studies in the field of materials chemistry, with each section focusing on specific applications of the materials studied. Journal of Materials Chemistry A emphasizes applications in energy and sustainability, including topics such as artificial photosynthesis, batteries, and fuel cells. Journal of Materials Chemistry B focuses on applications in biology and medicine, while Journal of Materials Chemistry C covers applications in optical, magnetic, and electronic devices. Example topic areas within the scope of Journal of Materials Chemistry A include catalysis, green/sustainable materials, sensors, and water treatment, among others.