| Autor: |
Mohammad Zafari, Muhammad Umer, Arun S. Nissimagoudar, Rohit Anand, Miran Ha, Sohaib Umer, Geunsik Lee, Kwang S. Kim |
| Rok vydání: |
2022 |
| Předmět: |
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| Zdroj: |
The Journal of Physical Chemistry Letters. 13:4530-4537 |
| ISSN: |
1948-7185 |
| DOI: |
10.1021/acs.jpclett.2c00918 |
| Popis: |
To tune single-atom catalysts (SACs) for effective nitrogen reduction reaction (NRR), we investigate various transition metals implanted on boron-arsenide (BAs), boron-phosphide (BP), and boron-antimony (BSb) using density functional theory (DFT). Interestingly, W-BAs shows high catalytic activity and excellent selectivity with an insignificant barrier of only 0.05 eV along the distal pathway and a surmountable kinetic barrier of 0.34 eV. The W-BSb and Mo-BSb exhibit high performances with limiting potentials of -0.19 and -0.34 V. The Bader-charge descriptor reveals that the charge transfers from substrate to *NNH in the first protonation step and from *NH |
| Databáze: |
OpenAIRE |
| Externí odkaz: |
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