Enhancing of nitrogen reduction reaction to ammonia through CoB4-embedded graphene: Theoretical investigation
| Autor: | Juan Liu, Yuejun Liu, Wensheng Lai, Tongxiang Liang, Fei Wang |
|---|---|
| Rok vydání: | 2020 |
| Předmět: |
Materials science
Dopant Renewable Energy Sustainability and the Environment Graphene Energy Engineering and Power Technology 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences Redox 0104 chemical sciences Catalysis law.invention Ammonia production Ammonia chemistry.chemical_compound Fuel Technology chemistry Chemical engineering law Desorption Electronic effect 0210 nano-technology |
| Zdroj: | International Journal of Hydrogen Energy. 45:9555-9563 |
| ISSN: | 0360-3199 |
| DOI: | 10.1016/j.ijhydene.2020.01.185 |
| Popis: | The development of affordable and green ammonia synthesis techniques is highly desirable. By employing first-principles calculations, we propose a nonnoble metal-doped graphene layer for N2-to-NH3 conversion. Our results show that the cooperation of Co and B in the form of CoB4 exhibits outstanding catalytic activity for N2 reduction reaction (NRR), and the reaction pathway preferably followed a distal or alternating mechanism with a small activation barrier of 0.36 eV, which is less than that of reported single-atom Ru (0.42) and Cr (0.59 eV) catalysts. The catalytic ability of the CoB4 catalyst arises from both the electronic effect of B dopants, which serve as charge contributors, and the complementary role of Co, which serves as a desorption site for NH3* formation or further NH3 release. This work provides a potential nonprecious-metal catalyst for N2 activation and conversion. |
| Databáze: | OpenAIRE |
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