Density Functional Theory Study of Triple Transition Metal Cluster Anchored on the CN Monolayer for Nitrogen Reduction Reactions.

The electrochemical nitrogen reduction reaction (NRR) is an attractive pathway for producing ammonia under ambient conditions. The development of efficient catalysts for nitrogen fixation in electrochemical NRRs has become increasingly important, but it remains challenging due to the need to address the issues of activity and selectivity. Herein, using density functional theory (DFT), we explore ten kinds of triple transition metal atoms (M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) anchored on the CN monolayer (M-CN) as NRR electrocatalysts.

Screening Multi-layered Two-dimensional Cd-chalcogenide Structures as Potential Candidates for Photocatalysis.

In recent years, clean and sustainable energy generation by photocatalytic water splitting has gained enormous attention from researchers. Two-dimensional Cd-based structures play a central role in the research of semiconductor-based photocatalysis. Here, a few layers of cadmium monochalcogenides (CdX; X=S, Se, and Te) are theoretically investigated using density functional theory (DFT).

Perylene-based molecular device: multifunctional spintronic and spin caloritronic applications.

Carbon-based magnetic molecular junctions are promising candidates for nanoscale spintronic applications because they are atomically thin and possess high stability and peculiar magnetism. Herein, based on first-principles and non-equilibrium Green's function, we designed a carbon-based molecular spintronic device composed of carbon atomic chains, zigzag-edged graphene nanoribbon (ZGNR), and a perylene molecule. Our results show that the device exhibits integrated spintronic and spin caloritronic functionalities, such as the bias-voltage driven spin filtering effect, negative differential resistance effect and giant magnetoresistance, temperature-gradient driven spin Seebeck effect, thermal spin filtering effect, high thermal magnetoresistance, and thermal colossal giant magnetoresistance.