Assessing Exchange-Correlation Functionals for Heterogeneous Catalysis of Nitrogen Species
Honghui Kim,
Neung-Kyung Yu,
Nianhan Tian
et al.
Abstract:Increasing interest in the sustainable synthesis of ammonia, nitrates, and urea has led to an increase in studies of catalytic conversion between nitrogen-containing compounds using heterogeneous catalysts. Density functional theory (DFT) is commonly employed to obtain molecular-scale insight into these reactions, but there have been relatively few assessments of the exchange-correlation functionals that are best suited for heterogeneous catalysis of nitrogen compounds. Here, we assess a range of functionals r… Show more
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