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

Cao, Jiamu; Zhou, Jing; Zhang, Yufeng; Liu, Xiaowei

doi:10.1016/j.mee.2018.01.012

Cited by 36 publications

(13 citation statements)

References 21 publications

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“…More importantly, the difference in adsorption energy between H-model and V-model is not significant. The adsorption energy of a H 2 molecule on the pristine monolayer MoS 2 is about -0.11 eV, and this value is in good agreement with the theoretical calculations [45,46]. Almost all the adsorption energy of a H 2 molecule on the undoped and noble metal doped monolayer MoS 2 is negative, it means that the H 2 molecule can be adsorbed on the monolayer MoS 2 stably.…”

Section: Adsorption Of H 2 Molecule On Noble Metal Doped Monolayer Mossupporting

confidence: 84%

Effects of noble metal doping on hydrogen sensing performances of monolayer MoS₂

Zheng

Chen

Zhao

et al. 2019

Mater. Res. Express

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To develop a new kind of hydrogen sensor based on monolayer MoS 2 , we investigated effects of noble metal doping on hydrogen sensing performances of the monolayer MoS 2 by using the first principles calculation method. The Cu, Pd, and Pt doping decrease the adsorption energy of a hydrogen molecule on the monolayer MoS 2 , while Ag and Au doping have little effect on the adsorption energy. The adsorption energy change indicates that the Cu, Pd, and Pt doping strengthen the interaction between the hydrogen molecule and the monolayer MoS 2 . The density of states shows that the hybridization of H s, noble metals d, S p, and Mo d orbitals contributes to the adsorption of the hydrogen molecule on the noble metal doped monolayer MoS 2 . The changes in bader charge and charge density difference indicate that noble metal doping increases the charge transfer between the hydrogen molecule and the monolayer MoS 2 . All of the results demonstrate that noble metal doping can improve the hydrogen sensing performances of the monolayer MoS 2 , especially the Pd and Pt doping.

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Section: Adsorption Of H 2 Molecule On Noble Metal Doped Monolayer Mossupporting

confidence: 84%

Effects of noble metal doping on hydrogen sensing performances of monolayer MoS₂

Zheng

Chen

Zhao

et al. 2019

Mater. Res. Express

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“…Especially as a typical kind of TMDs, WS 2 has various unique properties for sensing materials [ 14 , 15 ], such as excellent thermal stability, tunable band structure [ 16 , 17 ], and low cost. However, pristine 2D WS 2 as a sensitive element has some disadvantages, such as weak adsorption with target gases, which cannot capture the gas molecules effectively [ 18 ]. In this case, doping is widely used in 2D materials to adjust the surface properties and binding force between materials and gas molecules and improve the adsorption and sensing capability of gases [ 19 , 20 ].…”

Section: Introductionmentioning

confidence: 99%

Sensing Behavior of Two Dimensional Al- and P-Doped WS2 Toward NO, NO2, and SO2: an Ab Initio Study

et al. 2020

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Two-dimensional transition metal dichalcogenides (2D TMDs), such as WS 2 , are considered to have the potential for high-performance gas sensors. It is a pity that the interaction between gases and pristine 2D WS 2 as the sensitive element is too weak so that the sensor response is difficult to detect. Herein, the sensing capabilities of Al-and Pdoped WS 2 to NO, NO 2 , and SO 2 were evaluated. Especially, we considered selectivity to target gases and dopant concentration. Molecular models of the adsorption systems were constructed, and density functional theory (DFT) was used to explore the adsorption behaviors of these gases from the perspective of binding energy, band structure, and density of states (DOS). The results suggested that doping atoms could increase the adsorption strength between gas molecules and substrate. Besides, the sensitivity of P-doped WS 2 to NO and NO 2 was hardly affected by CO 2 or H 2 O. The sensitivity of Al-doped WS 2 to NO 2 and SO 2 was also hard to be affected by CO 2 or H 2 O. For NO detection, the WS 2 with 7.4% dopant concentration had better sensitive properties than that with a 3.7% dopant concentration. While for SO 2 , the result was just the opposite. This work provided a comprehensive reference for choosing appropriate dopants (concentration) into 2D materials for sensing noxious gases.

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“…The average binding energies per hydrogen molecule of suitable hydrogen storage materials is from − 0.2 to − 0.6 eV at room temperature (about 25°C) [12]. However, original materials such as graphene or TMDs have a deficiency that their binding force to hydrogen molecules is too weak [18,19]. Surface functionalization methods were usually taken to improve their hydrogen adsorbing properties.…”

Section: Introductionmentioning

confidence: 99%

A WS2 Case Theoretical Study: Hydrogen Storage Performance Improved by Phase Altering

et al. 2020

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Hydrogen is a clean energy with high efficiency, while the storage and transport problems still prevent its extensive use. Because of the large specific surface area and unique electronic structure, two-dimensional materials have great potential in hydrogen storage. Particularly, monolayer 2H-WS 2 has been proven to be suitable for hydrogen storage. But there are few studies concerning the other two phases of WS 2 (1T, 1T′) in hydrogen storage. Here, we carried out first-principle calculations to investigate the hydrogen adsorption behaviors of all the three phases of WS 2. Multiple hydrogen adsorption studies also evaluate the hydrogen storage abilities of these materials. Comprehensive analysis results show that the 1T′-WS 2 has better hydrogen storage performance than the 2H-WS 2 , which means phase engineering could be an effective way to improve hydrogen storage performance. This paper provides a reference for the further study of hydrogen storage in two-dimensional materials.

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

Cited by 36 publications

References 21 publications

Effects of noble metal doping on hydrogen sensing performances of monolayer MoS₂

Effects of noble metal doping on hydrogen sensing performances of monolayer MoS₂

Sensing Behavior of Two Dimensional Al- and P-Doped WS2 Toward NO, NO2, and SO2: an Ab Initio Study

A WS2 Case Theoretical Study: Hydrogen Storage Performance Improved by Phase Altering

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

Cited by 36 publications

References 21 publications

Effects of noble metal doping on hydrogen sensing performances of monolayer MoS2

Effects of noble metal doping on hydrogen sensing performances of monolayer MoS2

Sensing Behavior of Two Dimensional Al- and P-Doped WS2 Toward NO, NO2, and SO2: an Ab Initio Study

A WS2 Case Theoretical Study: Hydrogen Storage Performance Improved by Phase Altering

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Effects of noble metal doping on hydrogen sensing performances of monolayer MoS₂

Effects of noble metal doping on hydrogen sensing performances of monolayer MoS₂