Theoretical study of H2 adsorbed on monolayer MoS2 doped with N, Si, P

Jiamu Cao; Jing Zhou; Yufeng Zhang; Xiaowei Liu

doi:10.1016/j.mee.2018.01.012

Theoretical study of H₂ adsorbed on monolayer MoS₂ doped with N, Si, P

Jiamu Cao
, Jing Zhou
, Yufeng Zhang^*
, Xiaowei Liu

^*Corresponding author for this work

School of Astronautics

Harbin Institute of Technology
Ministry of Education of the People's Republic of China

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

45 Scopus citations

Abstract

Using first principle calculation, the adsorption of H₂ on monolayer MoS₂ is investigated. To improve the performance of H₂ adsorption, a single atom N, Si, P is substituted at S site of monolayer MoS₂ to explore the effects of doped MoS₂ on H₂ adsorption. The most stable position of H₂ adsorption is obtained after structure optimization. Comprehensive analysis of adsorption energy, state density, and Mulliken charge show that dopant atom enhances the orbital hybridization between H₂ and monolayer MoS₂, increases the adsorption energy of H₂ and advances the charge transfer. Besides, multiple H₂ gas molecules adsorption is also considered, H₂ adsorption concentration is confirmed, this paves the way for further research on the application of hydrogen storage in MoS₂.

Original language	English
Pages (from-to)	63-67
Number of pages	5
Journal	Microelectronic Engineering
Volume	190
DOIs	https://doi.org/10.1016/j.mee.2018.01.012
State	Published - 15 Apr 2018

Keywords

Doped monolayer MoS
First principle
H adsorption

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10.1016/j.mee.2018.01.012

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title = "Theoretical study of H2 adsorbed on monolayer MoS2 doped with N, Si, P",

abstract = "Using first principle calculation, the adsorption of H2 on monolayer MoS2 is investigated. To improve the performance of H2 adsorption, a single atom N, Si, P is substituted at S site of monolayer MoS2 to explore the effects of doped MoS2 on H2 adsorption. The most stable position of H2 adsorption is obtained after structure optimization. Comprehensive analysis of adsorption energy, state density, and Mulliken charge show that dopant atom enhances the orbital hybridization between H2 and monolayer MoS2, increases the adsorption energy of H2 and advances the charge transfer. Besides, multiple H2 gas molecules adsorption is also considered, H2 adsorption concentration is confirmed, this paves the way for further research on the application of hydrogen storage in MoS2.",

keywords = "Doped monolayer MoS, First principle, H adsorption",

author = "Jiamu Cao and Jing Zhou and Yufeng Zhang and Xiaowei Liu",

note = "Publisher Copyright: {\textcopyright} 2018",

year = "2018",

month = apr,

day = "15",

doi = "10.1016/j.mee.2018.01.012",

language = "英语",

volume = "190",

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journal = "Microelectronic Engineering",

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TY - JOUR

T1 - Theoretical study of H2 adsorbed on monolayer MoS2 doped with N, Si, P

AU - Cao, Jiamu

AU - Zhou, Jing

AU - Zhang, Yufeng

AU - Liu, Xiaowei

PY - 2018/4/15

Y1 - 2018/4/15

N2 - Using first principle calculation, the adsorption of H2 on monolayer MoS2 is investigated. To improve the performance of H2 adsorption, a single atom N, Si, P is substituted at S site of monolayer MoS2 to explore the effects of doped MoS2 on H2 adsorption. The most stable position of H2 adsorption is obtained after structure optimization. Comprehensive analysis of adsorption energy, state density, and Mulliken charge show that dopant atom enhances the orbital hybridization between H2 and monolayer MoS2, increases the adsorption energy of H2 and advances the charge transfer. Besides, multiple H2 gas molecules adsorption is also considered, H2 adsorption concentration is confirmed, this paves the way for further research on the application of hydrogen storage in MoS2.

AB - Using first principle calculation, the adsorption of H2 on monolayer MoS2 is investigated. To improve the performance of H2 adsorption, a single atom N, Si, P is substituted at S site of monolayer MoS2 to explore the effects of doped MoS2 on H2 adsorption. The most stable position of H2 adsorption is obtained after structure optimization. Comprehensive analysis of adsorption energy, state density, and Mulliken charge show that dopant atom enhances the orbital hybridization between H2 and monolayer MoS2, increases the adsorption energy of H2 and advances the charge transfer. Besides, multiple H2 gas molecules adsorption is also considered, H2 adsorption concentration is confirmed, this paves the way for further research on the application of hydrogen storage in MoS2.

KW - Doped monolayer MoS

KW - First principle

KW - H adsorption

UR - https://www.scopus.com/pages/publications/85041471507

U2 - 10.1016/j.mee.2018.01.012

DO - 10.1016/j.mee.2018.01.012

M3 - 文章

AN - SCOPUS:85041471507

SN - 0167-9317

VL - 190

SP - 63

EP - 67

JO - Microelectronic Engineering

JF - Microelectronic Engineering

ER -

Theoretical study of H₂ adsorbed on monolayer MoS₂ doped with N, Si, P

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Keywords

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