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09.08.2022 | Original Article

Anchor single atom in h-BN assist NO synthesis NH₃: a computational view

verfasst von: Chao-Zheng He, Ya-Xing Zhang, Jia Wang, Ling Fu

Erschienen in: Rare Metals | Ausgabe 10/2022

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Abstract

Synthesis of ammonia gas through environmental protection and low-cost electrocatalysis is one of the ways to solve the current human energy problems. Herein, through the study of density functional theory (DFT), a series of transition metal single atoms are embedded in the defect-containing h-BN to construct a TM@B₂N₂ (TM = Ti–Zn, Nb–Ag) two-dimensional nanostructure. The activation effect of these single-atom catalysts on NO molecules and the electrochemical performance of catalyzing NO reduction reaction (NORR) were explored. All reaction pathways are studied in detail, and competition between hydrogen proton and ammonia (NH₃) oxidation with NORRs is also explored. Among the 16 transition metal atoms we studied, the intercalation of Pb atom into h-BN has the best catalytic activity. The reaction rate-limiting potential of NORR is only 0.55 eV, and the surface HER reaction and ammonia oxidation can be effectively inhibited. It is hoped that our research can further promote the application of h-BN in the field of catalysis and provide some guidance for experimental workers in the field of ammonia synthesis.

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Vorheriger Artikel Defect engineering of hierarchical porous carbon microspheres for potassium-ion storage

Nächster Artikel Enhanced thermoelectric performance of Cu2SnSe3 via synergistic effects of Cd-doping and CuGaTe2 alloying

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Titel: Anchor single atom in h-BN assist NO synthesis NH3: a computational view
verfasst von: Chao-Zheng He
Ya-Xing Zhang
Jia Wang
Ling Fu
Publikationsdatum: 09.08.2022
Verlag: Nonferrous Metals Society of China
Erschienen in: Rare Metals / Ausgabe 10/2022
Print ISSN: 1001-0521
Elektronische ISSN: 1867-7185
DOI: https://doi.org/10.1007/s12598-022-02059-1

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