Monolayer MoS2 film supported metal electrocatalysts: a DFT study

Sian Chen; Haining Wang; Shanfu Lu; Yan Xiang

doi:10.1039/c6ra23995a

Monolayer MoS₂ film supported metal electrocatalysts: a DFT study

Sian Chen
, Haining Wang^*
, Shanfu Lu
, Yan Xiang

^*Corresponding author for this work

School of Energy and Power Engineering

Beihang University

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

12 Scopus citations

Abstract

The structures and electrocatalytic performance of metal clusters (Pd, Pt and Ag) supported on monolayer MoS₂ film were investigated using DFT calculation and compared with those supported on graphene. The calculation revealed the clusters supported on MoS₂ were more stable than those on graphene because of the much larger binding energy and smaller distance between the cluster and support surface. Furthermore, metal clusters on MoS₂ had improved electrocatalytic activity compared to those on graphene due to the more continuous d states of PDOS and larger negative charge, which was further confirmed by the free energy of hydrogen evolution. This study revealed that the monolayer MoS₂ film could be a better support for metal electrocatalysts than graphene.

Original language	English
Pages (from-to)	107836-107839
Number of pages	4
Journal	RSC Advances
Volume	6
Issue number	109
DOIs	https://doi.org/10.1039/c6ra23995a
State	Published - 2016

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title = "Monolayer MoS2 film supported metal electrocatalysts: a DFT study",

abstract = "The structures and electrocatalytic performance of metal clusters (Pd, Pt and Ag) supported on monolayer MoS2 film were investigated using DFT calculation and compared with those supported on graphene. The calculation revealed the clusters supported on MoS2 were more stable than those on graphene because of the much larger binding energy and smaller distance between the cluster and support surface. Furthermore, metal clusters on MoS2 had improved electrocatalytic activity compared to those on graphene due to the more continuous d states of PDOS and larger negative charge, which was further confirmed by the free energy of hydrogen evolution. This study revealed that the monolayer MoS2 film could be a better support for metal electrocatalysts than graphene.",

author = "Sian Chen and Haining Wang and Shanfu Lu and Yan Xiang",

note = "Publisher Copyright: {\textcopyright} The Royal Society of Chemistry.",

year = "2016",

doi = "10.1039/c6ra23995a",

language = "英语",

volume = "6",

pages = "107836--107839",

journal = "RSC Advances",

issn = "2046-2069",

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TY - JOUR

T1 - Monolayer MoS2 film supported metal electrocatalysts

T2 - a DFT study

AU - Chen, Sian

AU - Wang, Haining

AU - Lu, Shanfu

AU - Xiang, Yan

PY - 2016

Y1 - 2016

N2 - The structures and electrocatalytic performance of metal clusters (Pd, Pt and Ag) supported on monolayer MoS2 film were investigated using DFT calculation and compared with those supported on graphene. The calculation revealed the clusters supported on MoS2 were more stable than those on graphene because of the much larger binding energy and smaller distance between the cluster and support surface. Furthermore, metal clusters on MoS2 had improved electrocatalytic activity compared to those on graphene due to the more continuous d states of PDOS and larger negative charge, which was further confirmed by the free energy of hydrogen evolution. This study revealed that the monolayer MoS2 film could be a better support for metal electrocatalysts than graphene.

AB - The structures and electrocatalytic performance of metal clusters (Pd, Pt and Ag) supported on monolayer MoS2 film were investigated using DFT calculation and compared with those supported on graphene. The calculation revealed the clusters supported on MoS2 were more stable than those on graphene because of the much larger binding energy and smaller distance between the cluster and support surface. Furthermore, metal clusters on MoS2 had improved electrocatalytic activity compared to those on graphene due to the more continuous d states of PDOS and larger negative charge, which was further confirmed by the free energy of hydrogen evolution. This study revealed that the monolayer MoS2 film could be a better support for metal electrocatalysts than graphene.

UR - https://www.scopus.com/pages/publications/84995916407

U2 - 10.1039/c6ra23995a

DO - 10.1039/c6ra23995a

M3 - 文章

AN - SCOPUS:84995916407

SN - 2046-2069

VL - 6

SP - 107836

EP - 107839

JO - RSC Advances

JF - RSC Advances

IS - 109

ER -

Monolayer MoS₂ film supported metal electrocatalysts: a DFT study

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