Electrochemical Nitrogen Reduction to Ammonia at Ambient Condition on the (111) Facets of Transition Metal Carbonitrides.

We conducted Density Functional Theory calculations to investigate a class of materials with the goal of enabling nitrogen activation and electrochemical ammonia production under ambient conditions. The source of protons at the anode could originate from either water splitting or H, but our specific focus was on the cathode reaction, where nitrogen is reduced into ammonia. We examined the conventional associative mechanism, dissociative mechanism, and Mars-van Krevelen mechanism on the (111) facets of the NaCl-type structure found in early transition metal carbonitrides, including Ti, V, Cr, Zr, Nb, Mo, Hf, Ta, Sc, Y, and W.

Nitrogen Reduction Reaction to Ammonia on Transition Metal Carbide Catalysts.

The development of a low-cost, energy-efficient, and environmentally friendly alternative to the currently utilized Haber-Bosch process to produce ammonia is of great importance. Ammonia is an essential chemical used in fertilizers and a promising high-density fuel source. The nitrogen reduction reaction (NRR) has been explored intensively as a potential avenue for ammonia production using water as proton source, but to this day a catalyst capable of producing this chemical at high Faradaic efficiency (FE) and commercial yield and rates has not been reported.

Optimizing Band Gap of Inorganic Halide Perovskites by Donor-Acceptor Pair Codoping.

Inorganic halide perovskites (IHPs) are promising candidates for applications in solar cell devices. However, the band gaps of most IHPs are too large, so that the energy conversion efficiency is limited. In this work, we proposed a donor-acceptor pair codoping scheme to reduce the band gaps Sn- and Pb-based IHPs, based on first-principles calculations.

Design and characterization of a biomass template/SnO nanocomposite for enhanced adsorption of 2,4-dichlorophenol.

2,4-Dichlorophenol (2,4-DCP) is a hazardous chlorinated organic chemical derived from phenol that exerts serious effects on living organisms. In the present study, SnO templated with grapefruit peel carbon as a nanocomposite (SnO@GPC) was designed via ball-milling, and its mechanism of 2,4-DCP adsorption in aqueous solution was determined. Batch adsorption experiments revealed that the maximum adsorption efficiency of SnO@GPC occurred at 6.