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Enhanced N2-Fixation by Engineering the Edges of Two-Dimensional Transition-Metal Disulfides
Feifei Li1,3; Li Chen4; Hongmei Liu4; Dongchao Wang4; Changmin Shi4; Hui Pan1,2
2019-08-16
Source PublicationJournal of Physical Chemistry C
ISSN1932-7447
Volume123Issue:36Pages:22221-22227
Abstract

Design of novel catalysts for the reduction of N to ammonia has been urgently pursued because of various issues related to the industrial reduction technology. In this work, we perform first-principles calculations on the basis of the density-functional theory to control the edges of two-dimensional (2D) transition-metal disulfides (TMDs), including MoS, WS, VS, NbS, TiS, and TaS, for the achievement of optimal efficiency in nitrogen-fixation. Our calculations show that nitrogen molecules prefer to stay at the bridge-on sites of the metal edges of TMD nanoribbons because of exothermic reactions. The calculated energy barrier at each step illustrates that VS has the lowest potential-determining step of 0.16 eV in the distal pathway, leading to its best catalytic activity in the N reduction reaction (NRR). Additionally, we find that the trend of catalytic activity of 2D TMD nanoribbons is as follows: VS > NbS > TiS > MoS > WS > TaS. We show that charge transfer is critical to the reduction reaction. We further demonstrate that the edges of TMDs, especially VS, show a higher selectivity for NRR over the hydrogen evolution reaction (HER) by investigating the competition between HER and NRR. Our findings not only reveal the effect of the edges of TMDs on NRR, but also provide theoretical support to the reported experimental results in the literature. It is expectable that the 2D TMD nanoribbons, especially VS, may find application for efficient N-fixation. At the same time, our work may guide the design of new catalysts for NRR.

DOI10.1021/acs.jpcc.9b04730
URLView the original
Indexed BySCIE
Language英語English
WOS Research AreaChemistry ; Science & Technology - Other Topics ; Materials Science
WOS SubjectChemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary
WOS IDWOS:000486360900041
Scopus ID2-s2.0-85072575676
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Cited Times [WOS]:14   [WOS Record]     [Related Records in WOS]
Document TypeJournal article
CollectionINSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING
Corresponding AuthorChangmin Shi
Affiliation1.Joint Key Laboratory of the Ministry of Education,Institute of Applied Physics and Materials Engineering,University of Macau,999078,Macao
2.Department of Physics and Chemistry,Faculty of Science and Technology,University of Macau,999078,Macao
3.State-owned Assets and Laboratory Management,Linyi University,Linyi, Shandong,276000,China
4.Institute of Condensed Matter Physics,School of Physics and Electric Engineering,Linyi University,Linyi, Shandong,276000,China
First Author AffilicationINSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING
Recommended Citation
GB/T 7714
Feifei Li,Li Chen,Hongmei Liu,et al. Enhanced N2-Fixation by Engineering the Edges of Two-Dimensional Transition-Metal Disulfides[J]. Journal of Physical Chemistry C,2019,123(36):22221-22227.
APA Feifei Li,Li Chen,Hongmei Liu,Dongchao Wang,Changmin Shi,&Hui Pan.(2019).Enhanced N2-Fixation by Engineering the Edges of Two-Dimensional Transition-Metal Disulfides.Journal of Physical Chemistry C,123(36),22221-22227.
MLA Feifei Li,et al."Enhanced N2-Fixation by Engineering the Edges of Two-Dimensional Transition-Metal Disulfides".Journal of Physical Chemistry C 123.36(2019):22221-22227.
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