Theoretical study on adsorption structures and electrical properties of Cu (110) with [Cu(μ-HCOO) (OH)2]2

The passive protection layer of metal is generally nonconductive. However, the adsorption of [Cu(μ-HCOO) (OH)2]2 copper (II) complex on the Cu (110) surface, forming a passivation layer shows good electrical conductivity, which makes it suitable as an anode current collector material for lithium-sulfur batteries. We theoretically explain the conductor mechanism of [Cu(μ-HCOO) (OH)2]2/Cu (110) surface adsorption structure using the first principles calculation. The stability of the surface structure, the type of absorption, and the electronic properties of surfaces are examined for the adsorption model. It is revealed that the newly appeared surface states improve conductivity and complexes adsorbed on the surface of copper are well protected against oxidation of the system. So, we found that the substance [Cu(μ-HCOO) (OH)2]2 is suitable for the surface copper adsorbent. This work contributes to widening the use of copper in the battery field.