Open AccessComputational analysis of the enhancement of photoelectrolysis using transition metal dichalcogenide heterostructures
Author(s) -
Edward Allery David Baker,
Joe Pitfield,
Conor Jason Price,
Steven P. Hepplestone
Publication year - 2022
Publication title -
journal of physics. condensed matter
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.908
H-Index - 228
eISSN - 1361-648X
pISSN - 0953-8984
DOI - 10.1088/1361-648x/ac7d2c
Subject(s) - photoelectrolysis , materials science , heterojunction , energetics , monolayer , transition metal , density functional theory , photocatalysis , band gap , chemical physics , nanotechnology , oxygen evolution , water splitting , optoelectronics , chemistry , computational chemistry , thermodynamics , catalysis , electrochemistry , physics , electrolysis , biochemistry , electrode , electrolyte
Finding a material with all the desired properties for a photocatalytic water splitter is a challenge yet to be overcome, requiring both a surface with ideal energetics for all steps in the hydrogen and oxygen evolution reactions (HER and OER) and a bulk band gap large enough to mediate said steps. We have instead examined separating these challenges by investigating the energetic properties of two-dimensional transition metal dichalcogenides (TMDCs) that could be used as a surface coating to a material with a large enough bulk band gap. First we investigated the energetics of monolayer MoS 2 and PdSe 2 using density functional theory and then investigated how these energetics changed when they were combined into a heterostructure. Our results show that the surface properties were practically (<0.2 eV) unchanged when combined and the MoS 2 layer aligns well with the OER and HER. This work highlights the potential of TMDC monolayers as surface coatings for bulk materials that have sufficient band gaps for photocatalytic applications.