Residential College | false |
Status | 已發表Published |
A first-principles study on the hydrogen evolution reaction of VS | |
Qu Y.1; Pan H.1; Tat Kwok C.1; Wang Z.1 | |
2015-08-19 | |
Source Publication | Physical Chemistry Chemical Physics |
ISSN | 14639076 |
Volume | 17Issue:38Pages:24820-24825 |
Abstract | Nanostructures have attracted increasing interest for applications in electrolysis of water as electrocatalysts. In this work, the edge-catalytic effects of one dimensional (1D) VS2 nanoribbons with various edge configurations and widths have been investigated based on first-principles calculations. We show that the catalytic ability of VS2 nanoribbons strongly depends on their edge structure, edge configuration, and width. We find that the S-edges of VS2 nanoribbons are more active in electrolysis of water than V-edges due to their optimal Gibbs free energy for hydrogen evolution reaction in a wider range of hydrogen coverages. We also find that narrow nanoribbons show better catalytic performance than their wide counterparts. We further show that the S-edge of narrow VS2 nanoribbons with their V-edge covered by eight sulfur atoms has near-zero Gibbs free energy of hydrogen adsorption and comparable catalytic performance with Pt to a wide range of hydrogen coverage, which is contributed to its metallic characteristic. We expect that VS2 nanoribbons would be a promising 1D catalyst in electrolysis of water because of their impressive catalytic abilities both on the basal planes and edges. |
DOI | 10.1039/c5cp04118j |
URL | View the original |
Language | 英語English |
WOS ID | WOS:000361697400028 |
Scopus ID | 2-s2.0-84942426430 |
Fulltext Access | |
Citation statistics | |
Document Type | Journal article |
Collection | University of Macau |
Affiliation | 1.Universidade de Macau 2.Jiangxi Normal University |
First Author Affilication | University of Macau |
Recommended Citation GB/T 7714 |
Qu Y.,Pan H.,Tat Kwok C.,et al. A first-principles study on the hydrogen evolution reaction of VS |
APA |
Qu Y.., Pan H.., Tat Kwok C.., & Wang Z. (2015). A first-principles study on the hydrogen evolution reaction of VS |
MLA |
Qu Y.,et al."A first-principles study on the hydrogen evolution reaction of VS |
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