Mechanistic Understanding on the Role of Cu Species over the CuO _x /TiO₂ Catalyst for CO₂ Photoreduction.

ABSTRACT: Incorporation of earth-abundant Cu is one of the most important approaches to improve the practicability of TiO₂ for photoreduction of CO₂ into value-added solar fuels. However, the molecular insight on the role of Cu is complicated and far from understood. We performed a first principle calculation on the anatase (101) surface modified by a single Cu atom deposited on the surface (Cu_S) or doped in the lattice (Cu_L). It is demonstrated the Cu_L is clearly more stable than the Cu_S and could promote the formation of oxygen vacancy (Vo) greatly. The Cu_S plays a role of donor, while the Cu_L is electronically deficient and becomes a global electron trapper. If a Vo is introduced, the excess electrons would im

SUBMITTER: Wang Y 

PROVIDER: S-EPMC7391363 | biostudies-literature | 2020 Jul

REPOSITORIES: biostudies-literature