Electrochemical CO₂reduction towards formic acid and methanol on transition metal oxide surfaces as a function of CO coverage

Abstract

Density functional theory is used to study the effect of varying CO coverage on selectivity and activity of CO2 reduction reaction (CO2RR) towards methanol and formic acid formation on transition...

Catalytic Nitrogen Reduction on the Transition Metal Carbonitride (110) Facet: DFT Predictions and Mechanistic Insights

“…In contrast, intrinsic activity relates to the effectiveness of the active site, which is influenced by the electronic structure of the electrocatalysts. Rational catalyst design, which involves methods like introducing various vacancies and heteroatoms, crafting specific structures, exposing active crystal facets, inducing amorphization, and fabricating novel heterointerfaces, serves as an effective means to boost apparent activity and/or enhance intrinsic activity. − Moreover, other strategies such as altering electrolytes, improving mass transfer rates, and devising specific electrolytic systems can also contribute to achieving high NRR performance. − Over the past few decades, these strategies have been successfully applied in the design of heterogeneous electrocatalysts for various applications including the HER, , oxygen evolution reaction (OER), , oxygen reduction reaction (ORR), , and carbon dioxide reduction reaction (CO 2 RR). − …”

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