TY - JOUR

T1 - Novel Janus 2D structures of XMoY (X, Y = O, S, Se, Te) composition for solar hydrogen production

AU - Sukhanova, E. V.

AU - Sagatov, N.

AU - Oreshonkov, A. S.

AU - Gavryushkin, P. N.

AU - Popov, Z. I.

N1 - The authors acknowledge financial support from Russian Science Foundation (N 21-73-20183). The authors are grateful to the Joint Supercomputer Center of the Russian Academy of Sciences and to the Information Technology Centre of Novosibirsk State University for providing access to the cluster computational resources.

PY - 2023/5/1

Y1 - 2023/5/1

N2 - The successful fabrication of H-phase Janus transition metal dichalcogenides (TMDs) has received considerable interest due to its great potential in photocatalytic applications. Here, new A′-XMoY (X/Y = O, S, Se, Te) Janus-type structures belonging to the family of TMDs were theoretically investigated for the first time in terms of photocatalytic water splitting via DFT calculations. For all compounds, the Raman spectra were calculated. The SMoO, SeMoO, SMoSe, SMoTe and SeMoTe compounds are dynamically stable and are semiconductors. Among all considered structures SMoTe is the most promising candidate for solar hydrogen production because valence and conduction bands perfectly engulf the redox potentials of water at both neutral and acidic media, opposite to SMoSe, SMoO, SeMoO suitable only in the acidic media, and SeMoTe – in the neutral media. Moreover, A′-SMoTe demonstrates the outstanding values of the solar-to-hydrogen (STH) conversion efficiencies of 54.0 and 67.1 for neutral and acidic media.

AB - The successful fabrication of H-phase Janus transition metal dichalcogenides (TMDs) has received considerable interest due to its great potential in photocatalytic applications. Here, new A′-XMoY (X/Y = O, S, Se, Te) Janus-type structures belonging to the family of TMDs were theoretically investigated for the first time in terms of photocatalytic water splitting via DFT calculations. For all compounds, the Raman spectra were calculated. The SMoO, SeMoO, SMoSe, SMoTe and SeMoTe compounds are dynamically stable and are semiconductors. Among all considered structures SMoTe is the most promising candidate for solar hydrogen production because valence and conduction bands perfectly engulf the redox potentials of water at both neutral and acidic media, opposite to SMoSe, SMoO, SeMoO suitable only in the acidic media, and SeMoTe – in the neutral media. Moreover, A′-SMoTe demonstrates the outstanding values of the solar-to-hydrogen (STH) conversion efficiencies of 54.0 and 67.1 for neutral and acidic media.

KW - H2 generation

KW - Novel materials

KW - Photocatalytic water splitting

KW - Transition metal dichalcogenides

UR - https://www.scopus.com/record/display.uri?eid=2-s2.0-85146322095&origin=inward&txGid=0028247f1974a0092eeb07dea9722dba

UR - https://www.mendeley.com/catalogue/b3f86e5a-e68d-3a04-b230-93383845ff33/

U2 - 10.1016/j.ijhydene.2022.12.286

DO - 10.1016/j.ijhydene.2022.12.286

M3 - Article

VL - 48

SP - 14226

EP - 14237

JO - International Journal of Hydrogen Energy

JF - International Journal of Hydrogen Energy

SN - 0360-3199

IS - 38

ER -