Computational Evaluation of Electrocatalytic Nitrogen Reduction on TM Single-, Double-, and Triple-Atom Catalysts (TM = Mn, Fe, Co, Ni) Based on Graphdiyne Monolayers

By D. Ma, Z. Zeng, Liangliang Liu, Xiaowei Huang, Yu Jia. Journal of Physical Chemistry C, 2019

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Low-cost and efficient electrocatalysts are urgently required for the N2 reduction reaction (NRR) to produce NH3 under ambient conditions. By using first-principles calculation, we systematically i...

Subfields: Catalysis, Organic Chemistry, Renewable Energy, Sustainability and the Environment

View Paper: https://www.semanticscholar.org/paper/80a014220ca3fa886aba6d643977d282811ab960