期刊
CHEMSUSCHEM
卷 8, 期 13, 页码 2180-2186出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cssc.201500322
关键词
ammonia; catalyst design; density functional theory; electrocatalysis; transition metals
资金
- U.S. Department of Energy Office of Basic Science to the SUNCAT Center for Interface Science and Catalysis
- NSF GFRP [DGE-114747]
The electrochemical production of NH3 under ambient conditions represents an attractive prospect for sustainable agriculture, but electrocatalysts that selectively reduce N-2 to NH3 remain elusive. In this work, we present insights from DFT calculations that describe limitations on the low-temperature electrocatalytic production of NH3 from N-2. In particular, we highlight the linear scaling relations of the adsorption energies of intermediates that can be used to model the overpotential requirements in this process. By using a two-variable description of the theoretical overpotential, we identify fundamental limitations on N-2 reduction analogous to those present in processes such as oxygen evolution. Using these trends, we propose new strategies for catalyst design that may help guide the search for an electrocatalyst that can achieve selective N-2 reduction.
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