Role of Quasi-One-Dimensional B Chains in the Catalytic Properties of CuB/Cu(111)

The electron deficiency of boron leads to rich polymorphism and a high degree of freedom in material design. This research focuses on the newly reported CuB/Cu(111) surface and elucidates its catalytic properties. To assess its catalytic activity, this research investigates elementary steps relevant to CO2 hydrogenation─specifically hydrogen, oxygen, and formate adsorption on this surface─by using a combination of first-principles calculations (OpenMX) and machine learning potentials (Matlantis). Our calculations verify five key points: (i) charge transfer occurs from copper atoms to boron chains, (ii) hydrogen atoms are observed to be adsorbed along the boron chain, (iii) hydrogen hopping between boron-tops shows three-center two-electron bonding in the transition state, (iv) surface oxidation can disrupt the boron chains, and (v) boron chains promote the adsorption of formate. In conclusion, the unique boron chains in CuB/Cu(111) can play a key role in the catalytic reactivity of this surface.