Research output: Contribution to journal › Article › peer-review
Novel Janus 2D structures of XMoY (X, Y = O, S, Se, Te) composition for solar hydrogen production. / Sukhanova, E. V.; Sagatov, N.; Oreshonkov, A. S. et al.
In: International Journal of Hydrogen Energy, Vol. 48, No. 38, 01.05.2023, p. 14226-14237.Research output: Contribution to journal › Article › peer-review
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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 -
ID: 55579333