Journal
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
Volume 45, Issue 16, Pages 9555-9563Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.ijhydene.2020.01.185
Keywords
N-2 reduction reaction; Boron; Cobalt; Graphene; Density functional theory
Categories
Funding
- National Natural Science Foundation of China [21271114, 91326203]
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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 N-2-to-NH3 conversion. Our results show that the cooperation of Co and B in the form of CoB4 exhibits outstanding catalytic activity for N-2 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 N-2 activation and conversion. (C) 2020 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.
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