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

• Published in: Rare metals 2022, Vol.41 (10), p.3456-3465
• Main Authors: He, Chao-Zheng, Zhang, Ya-Xing, Wang, Jia, Fu, Ling
• Format: Article
• Language: English
• Subjects: Ammonia; Biomaterials; Catalysis; Catalytic activity; Chemical reduction; Chemistry and Materials Science; Density functional theory; Electrochemical analysis; Energy; Environmental protection; Materials Engineering; Materials Science; Metallic Materials; Nanoscale Science and Technology; Original Article; Oxidation; Physical Chemistry; Synthesis; Titanium; Transition metals
• ISSN: 1001-0521; 1867-7185
• DOI: 10.1007/s12598-022-02059-1

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@B 2 N 2 (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 (NH 3 ) 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. Graphical abstract