Planar Elongated B12 Structure in M3B12 Clusters (M = Cu-Au)

Abstract

Here, it is shown that the M3B12 (M = Cu-Au) clusters’ global minima consist of an elongated planar B12 fragment connected by an in-plane linear M3 fragment. This result is striking since this B12 planar structure is not favored in the bare cluster, nor when one or two metals are added. The minimum energy structures were revealed by screening the potential energy surface using genetic algorithms and density functional theory calculations. Chemical bonding analysis shows that the strong electrostatic interactions with the metal compensate for the high energy spent in the M3 and B12 fragment distortion. Furthermore, metals participate in the delocalized π-bonds, which infers an aromatic character to these species.

Construction of Cu Single‐Atom Catalysts by Taking Spatial‐Confinement and Chemical‐Anchoring Effect of Hyperbranched Phthalocyanine Copper for Efficient Oxygen Reduction Reaction

“…The electrochemical technologies have played crucial roles in renewable energy conversion and storage fields, including electrocatalytic water‐splitting, hydrogen oxygen fuel‐cell, metal‐air battery, etc [1] . The oxygen evolution reaction (OER) and hydrogen evolution reaction (HER) in water splitting, and the oxygen reduction reaction (ORR) in the cathode of fuel cell are the most important electrode reactions in the process of renewable energy conversion [2–4] . In order to accelerate the reaction rate and reduce the corresponding overpotential, precious metal‐based catalysts, such as Pt/C, RuO 2 and IrO 2 are often used for HER, ORR, and OER.…”