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Theoretical Screening of Single Atoms Supported on Two-Dimensional Nb2CN2for Nitrogen Fixation
Youchao Kong1; Di Liu1; Haoqiang Ai2; Kin Ho Lo2; Shuangpeng Wang1,3; Hui Pan1,3
2020-11-04
Source PublicationACS Applied Nano Materials
Volume3Issue:11Pages:11274-11281
Abstract

Massively converting nitrogen gas to ammonia is a key process in modern agricultural and industrial fields. The conventional Haber-Bosch process for NH3 production has to be carried out under extreme conditions, leading to high energy consumption and huge emission of greenhouse gases. Electrochemical N2 reduction is a promising way for NH3 production due to its sustainable process and feasibility in an ambient environment. In this work, we screen the transition metals (TM), including 26 elements, supported on two-dimensional (2D) Nb2CN2 (TM-Nb2CN2) for their applications in the electrochemical reduction of N2 (NRR) based on first-principles calculations. We show that most SACs can bind with Nb2CN2 strongly through a TM-3N configuration. We find that Mn-Nb2CN2 is a promising candidate for the N2 reduction reaction (NRR), with a low overpotential of 0.51 V through the distal mechanism. Importantly, TM-Nb2CN2 presents high selectivity to NRR by blocking the hydrogen adsorption and preventing the hydrogen evolution reaction. Moreover, the scaling relationship and Bader charge analysis provide an insightful understanding of the mechanism for NRR on single-atom catalysts (SACs) anchored on 2D MXenes. Our findings may guide the design of novel substrates for SACs with effectively improved performance.

KeywordN-functionalized Mxenes Nrr Selectivity Single-atom Catalyst Transition Metals
DOI10.1021/acsanm.0c02380
URLView the original
Indexed BySCIE
Language英語English
WOS Research AreaScience & Technology - Other Topics ; Materials Science
WOS SubjectNanoscience & Nanotechnology ; Materials Science, Multidisciplinary
WOS IDWOS:000595546500075
Scopus ID2-s2.0-85097085406
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Cited Times [WOS]:9   [WOS Record]     [Related Records in WOS]
Document TypeJournal article
CollectionINSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING
Corresponding AuthorShuangpeng Wang
Affiliation1.MOE Joint Key Laboratory,Institute of Applied Physics and Materials Engineering,University of Macau,Macao,999078,Macao
2.Department of Electromechanical Engineering,Faculty of Science and Technology,University of Macau,Macao,999078,Macao
3.Department of Physics and Chemistry,Faculty of Science and Technology,University of Macau,Macao,999078,Macao
First Author AffilicationINSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING
Corresponding Author AffilicationINSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING;  Faculty of Science and Technology
Recommended Citation
GB/T 7714
Youchao Kong,Di Liu,Haoqiang Ai,et al. Theoretical Screening of Single Atoms Supported on Two-Dimensional Nb2CN2for Nitrogen Fixation[J]. ACS Applied Nano Materials,2020,3(11):11274-11281.
APA Youchao Kong,Di Liu,Haoqiang Ai,Kin Ho Lo,Shuangpeng Wang,&Hui Pan.(2020).Theoretical Screening of Single Atoms Supported on Two-Dimensional Nb2CN2for Nitrogen Fixation.ACS Applied Nano Materials,3(11),11274-11281.
MLA Youchao Kong,et al."Theoretical Screening of Single Atoms Supported on Two-Dimensional Nb2CN2for Nitrogen Fixation".ACS Applied Nano Materials 3.11(2020):11274-11281.
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