First-Principles Study Of Electronic Structure And Visible Light Response Catalytic Performance Of LDHs With Transition Elements

LDHs comes into notice because of its layer-board metal elements replaceability and atomic uniform dispersion. We used the First Principles calculations based on Density Functional Theory, to research the electronic structure, and interaction between layer-board metal elements of LDHs, in order to find out the relationship between catalytic performance and nature,3d transition metals and type of defects.The main content and conclusions included:1. According to the layer-board metal elements replaceability of LDHs, 3d transition elements, like Zn and Ti, were introduced into layer-board. We found that MO6 primitive performed an inportant role in catalyst activety. MO6 primitive were high dispersed and had a remarkable influence on band gap of LDHs, which can act as the key factor of visible light response catalytic performance. Even more, OH- on the LDHs layer, would capture holes and improve the carrier.2. It was found that LDHs with different state of Mm+ or Nn+ doping, showed superior visible light catalytic and good cycle stability. We established the different state of Mm+ or Nn+ doping model, and used VASP calculation methods to find out the relationship between catalytic performance and different state of Mm+ or Nn+ doping. We found that different state of Mm+ or Nn+ doping acted as light electronic limited sites and reduced electron-hole recombinant, so that superior visible light catalytic properties was showed.3. We established the LDHs-X (X:GO, RGO, TiO2, g-C3N4) composite model, and used VASP calculation methods to find out the way of catalytic performance on LDHs-X. We found that there was a heterojunction interface in LDHs-X, which improveing the transmission efficiency of the carrier.