Cu atomic chains supported on β-borophene sheets for effective CO2 electroreduction

Abstract

The good performance of Cu displayed in CO₂ conversion promotes the study on how to disperse Cu into 2D materials for better catalysis. Inspired by the recent studies on new 2D porous B sheets [Angew. Chem., Int. Ed., 2017, 56, 10093; Adv. Mater., 2018, 30, 1704025; Phys. Rev. Lett., 2017, 118, 096401], here for the first time we have explored the catalytic properties of Cu atomic chains on β-borophene sheets, and have found that the Cu–B sheet can break the scaling relationship through providing secondary adsorption sites, thus leading to small overpotentials in the preferable reaction pathway CO₂ → COOH* → CO* → CHO* → CH₂O* → CH₃O* → CH₃OH. The Cu atomic chains also lower the energy barrier by forming assistant adsorptions of H*. Electronic structure analyses further show that the Cu atomic chain structure stabilizes the CHO* bonding through an enhanced σ bonding–π back-bonding mode. Our study not only sheds light on the design of new catalysts for effective CO₂ conversion but also expands the applications of B sheets.