Screening of Transition Metal Supported on Black Phosphorus as Electrocatalysts for CO Reduction.

The electrocatalytic CO reduction (CORR) is an effective and economical strategy to eliminate CO through conversion into value-added chemicals and fuels. However, exploring and screening suitable 2D material-based single-atom catalysts (SACs) for CO reduction are still a great challenge. In this study, 27 (3d, 4d, and 5d, except Tc and Hg) transition metal (TM) atom-doped black phosphorus (TM@BP) electrocatalysts were systematically investigated for CORR by density functional theory calculations.

Screening of transition metal and boron atoms co-doped graphdiyne catalysts for electrocatalytic urea synthesis.

Electrocatalytic CN coupling using nitrogen (N) and carbon dioxide (CO) as precursors offers a promising alternative for urea production under mild conditions, compared to traditional synthesis approaches. However, the design and screening of extremely efficient electrocatalysts remains a significant challenge in this field. Hence, we propose a systematic approach to screen efficient double-atom catalysts (DACs) with both metal and boron active sites, employing density functional theory (DFT).

Revealing electrocatalytic CN coupling for urea synthesis with metal-free electrocatalyst.

Urea is ubiquitous in agriculture and industry, but its production consumes a lot of energy. The conversion of nitrogen (N) and carbon dioxide (CO) into urea via an electrocatalytic CN coupling reaction under ambient conditions would be a major boon to sustainable development. However, designing a metal - free catalyst with high activity and selectivity for urea remains a major challenge.