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Exfoliation, point defects and hydrogen storage properties of monolayer TiS3 : An: ab initio study. / Arsentev, M. Yu; Petrov, A. V.; Missyul, A. B.; Hammouri, M.

In: RSC Advances, Vol. 8, No. 46, 2018, p. 26169-26179.

Research output: Contribution to journal › Article › peer-review

Harvard

Arsentev, MY, Petrov, AV, Missyul, AB & Hammouri, M 2018, 'Exfoliation, point defects and hydrogen storage properties of monolayer TiS3: An: ab initio study', RSC Advances, vol. 8, no. 46, pp. 26169-26179. https://doi.org/10.1039/c8ra04417a

APA

Arsentev, M. Y., Petrov, A. V., Missyul, A. B., & Hammouri, M. (2018). Exfoliation, point defects and hydrogen storage properties of monolayer TiS3: An: ab initio study. RSC Advances, 8(46), 26169-26179. https://doi.org/10.1039/c8ra04417a

Vancouver

Arsentev MY, Petrov AV, Missyul AB, Hammouri M. Exfoliation, point defects and hydrogen storage properties of monolayer TiS3: An: ab initio study. RSC Advances. 2018;8(46):26169-26179. https://doi.org/10.1039/c8ra04417a

Author

Arsentev, M. Yu ; Petrov, A. V. ; Missyul, A. B. ; Hammouri, M. / Exfoliation, point defects and hydrogen storage properties of monolayer TiS3 : An: ab initio study. In: RSC Advances. 2018 ; Vol. 8, No. 46. pp. 26169-26179.

BibTeX

@article{a78b95acc7c24104b369aae0bf09c2c3,
title = "Exfoliation, point defects and hydrogen storage properties of monolayer TiS3: An: ab initio study",
abstract = "The possibility of H2 molecule adsorption on the basal plane of monolayer TiS3 at various sites has been studied. Among the studied adsorption sites, few sites were found to be suitable for physisorption with binding energy up to 0.10 eV per H2. To increase the activity of hydrogen sorption, the possibility of generating S-vacancies, by removing sulfur atoms from the basal plane of monolayer TiS3, was investigated. Despite the fact that the structures containing vacancies were found to be stable enough, there was no increase in the activity towards hydrogen adsorption. The same effect was obtained with the use of common methods of increasing of the H2 adsorption energy: the decoration of the two-dimensional material with alkali metals (Li, Na). This might be caused by the negatively charged surfaces of single layer TiS3, which hinder the increase in binding by alkali metals through a weak electrostatic interaction.",
author = "Arsentev, {M. Yu} and Petrov, {A. V.} and Missyul, {A. B.} and M. Hammouri",
note = "Publisher Copyright: {\textcopyright} 2018 The Royal Society of Chemistry.",
year = "2018",
doi = "10.1039/c8ra04417a",
language = "English",
volume = "8",
pages = "26169--26179",
journal = "RSC Advances",
issn = "2046-2069",
publisher = "Royal Society of Chemistry",
number = "46",

}

RIS

TY - JOUR

T1 - Exfoliation, point defects and hydrogen storage properties of monolayer TiS3

T2 - An: ab initio study

AU - Arsentev, M. Yu

AU - Petrov, A. V.

AU - Missyul, A. B.

AU - Hammouri, M.

N1 - Publisher Copyright: © 2018 The Royal Society of Chemistry.

PY - 2018

Y1 - 2018

N2 - The possibility of H2 molecule adsorption on the basal plane of monolayer TiS3 at various sites has been studied. Among the studied adsorption sites, few sites were found to be suitable for physisorption with binding energy up to 0.10 eV per H2. To increase the activity of hydrogen sorption, the possibility of generating S-vacancies, by removing sulfur atoms from the basal plane of monolayer TiS3, was investigated. Despite the fact that the structures containing vacancies were found to be stable enough, there was no increase in the activity towards hydrogen adsorption. The same effect was obtained with the use of common methods of increasing of the H2 adsorption energy: the decoration of the two-dimensional material with alkali metals (Li, Na). This might be caused by the negatively charged surfaces of single layer TiS3, which hinder the increase in binding by alkali metals through a weak electrostatic interaction.

AB - The possibility of H2 molecule adsorption on the basal plane of monolayer TiS3 at various sites has been studied. Among the studied adsorption sites, few sites were found to be suitable for physisorption with binding energy up to 0.10 eV per H2. To increase the activity of hydrogen sorption, the possibility of generating S-vacancies, by removing sulfur atoms from the basal plane of monolayer TiS3, was investigated. Despite the fact that the structures containing vacancies were found to be stable enough, there was no increase in the activity towards hydrogen adsorption. The same effect was obtained with the use of common methods of increasing of the H2 adsorption energy: the decoration of the two-dimensional material with alkali metals (Li, Na). This might be caused by the negatively charged surfaces of single layer TiS3, which hinder the increase in binding by alkali metals through a weak electrostatic interaction.

UR - http://www.scopus.com/inward/record.url?scp=85050726727&partnerID=8YFLogxK

U2 - 10.1039/c8ra04417a

DO - 10.1039/c8ra04417a

M3 - Article

AN - SCOPUS:85050726727

VL - 8

SP - 26169

EP - 26179

JO - RSC Advances

JF - RSC Advances

SN - 2046-2069

IS - 46

ER -

ID: 87742384