Design of non-transition-metal-doped nanoribbon catalysis to achieve efficient nitrogen fixation
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27740%2F21%3A10248089" target="_blank" >RIV/61989100:27740/21:10248089 - isvavai.cz</a>
Result on the web
<a href="https://pubs.rsc.org/en/content/articlelanding/2021/MA/D1MA00518A" target="_blank" >https://pubs.rsc.org/en/content/articlelanding/2021/MA/D1MA00518A</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/d1ma00518a" target="_blank" >10.1039/d1ma00518a</a>
Alternative languages
Result language
angličtina
Original language name
Design of non-transition-metal-doped nanoribbon catalysis to achieve efficient nitrogen fixation
Original language description
The high percentage of N-2 in the air can provide an abundant nitrogen source for the ammonia industry. However, the nitrogen fixation process still faces great challenges due to the stable nitrogen-nitrogen triple bonds. Recently, single-atom catalysts (SACs) have arguably become the most promising frontier in the synthetic ammonia industry due to their high activity, selectivity and stability. In particular, metal-free catalysis has attracted great attention due to its low-cost and environmentally friendly features. Herein, we investigate a series of nitrogen-reduction reaction (NRR) electrocatalysts as graphene nanoribbons (GNRs) embedded with 16 kinds of non-transition metal single-atom catalysts (non-TMSACs) using density functional theory (DFT) computations. The stability of this system is first confirmed by AIMD simulations and formation energies. Among all the candidates, Si anchored on the GNR system achieves a limiting potential as low as -0.45 V and the binding energy for NNH also serves as a good descriptor for the onset potential. The electronic structure reveals that this design satisfies an "acceptance-donation" interaction scenario, which is also confirmed by the crystal orbital Hamilton population (COHP) and the spatial charge distribution. This study not only proposes an effective catalysis approach for the NRR, but also emphasizes the origin of electronic structures, which may provide guidance for future NRR catalyst designs.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10302 - Condensed matter physics (including formerly solid state physics, supercond.)
Result continuities
Project
<a href="/en/project/EF16_013%2F0001791" target="_blank" >EF16_013/0001791: IT4Innovations national supercomputing center - path to exascale</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2021
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Materials Advances
ISSN
2633-5409
e-ISSN
2633-5409
Volume of the periodical
2
Issue of the periodical within the volume
22
Country of publishing house
GB - UNITED KINGDOM
Number of pages
8
Pages from-to
"7423 "- 7430
UT code for WoS article
000700908200001
EID of the result in the Scopus database
2-s2.0-85119212148