Transition Metal Anchored Novel Holey Boron Nitride Analogues as Single-Atom Catalysts for the Hydrogen Evolution Reaction.

The increasing global energy demand and environmental pollution necessitate the development of alternative, sustainable energy sources. Hydrogen production through electrochemical methods offers a carbon-free energy solution. In this study, we have designed novel boron nitride analogues (BNyne) and investigated their stability and electronic properties.

DFT and machine learning guided investigation into the design of new dual-atom catalysts based on α-2 graphyne.

The realm of atomic catalysts has witnessed notable advancements; yet, the predominant focus remains on single atomic catalysts (SACs). The exploration and successful implementation of dual atomic catalysts (DACs) pose intricate challenges, primarily concerning thermodynamic stability and optimal metallic composition. To address these issues, we present a comprehensive theoretical investigation of α-2 graphyne (GPY)-based DACs, synthesized in-house with a keen focus on formation stability.

Acetylene-Mediated Borophosphene Dirac Materials as Efficient Anode Materials for Lithium-Ion Batteries.

Generally, graphynes have been generated by the insertion of acetylenic content (-C≡C-) in the graphene network in different ratios. Also, several aesthetically pleasing architectures of two-dimensional (2D) flatlands have been reported with the incorporation of acetylenic linkers between the heteroatomic constituents. Prompted by the experimental realization of boron phosphide, which has provided new insights on the boron-pnictogen family, we have modelled novel forms of acetylene-mediated borophosphene nanosheets by joining the orthorhombic borophosphene stripes with different widths and with different atomic constituents using acetylenic linkers.

Nitrogen Fixation at the Edges of Boron Nitride Nanomaterials: Synergy of Doping.

Synthesis of ammonia at ambient conditions is very demanding yet challenging to achieve due to the production of ammonia fuel, which is considered to be a future fuel for sustainable energy. In this context, computational studies on the catalytic activity of the edge sites of boron nitride nanomaterials for possible nitrogen reduction into ammonia have been investigated. Geometrical and electronic properties of zigzag and armchair B-open edges of BN sheet (B) models have been unraveled to substantiate their catalytic nature.