Electronic Structures of Cu/S Co-doped/Anatase TiO 2 by First-principles

ABSTRACT The structural parameters, band structures and density of states of anatase TiO2 co-doped with Cu and S were calculated by first-principles based on the density functional theory. The results indicate that the volumes of the co-doped TiO2 increase due to the lattice distortion. The calculated X-ray diffraction pattern shows that the crystal phase of TiO2 is still kept as anatase after Cu and S co-doping. The band gap of TiO2 broadened when S substitutes for Ti or O along with Cu substitutes for Ti. The calculated partial density of states shows that the impurity energy levels mainly come from the Cu 3d and S 3p orbital. The calculated results may provide some theoretical foundations for the photocatalytic activity enhancement of TiO2 co-doped with Cu and S

Sedimentary control on the formation of a multi-superimposed gas system in the development of key layers in the sequence framework

Based on core observations, well logs and test results of siderite-bearing mudstone from the Benxi Formation to the Member 2 of the Shanxi Formations in the Linxing block, northeastern Ordos Basin, a logging identification model for siderite-bearing mudstone (key layer) was established. The porosity characteristics and sealing property were quantitatively evaluated by logging data. Sedimentary control on the formation of multi-superimposed gas-bearing system in the development of key layers in the sequence framework was also discussed. The results showed that the siderite-bearing mudstone has obvious logging response characteristics, e.g., high photoelectric absorption cross-section index (PE), high density (DEN), high amplitude natural gamma ray (GR), low acoustic (AC), low resistivity (M2RX) and low neutron porosity (CNCF). The quantitatively evaluated results of the porosity characteristics and sealing property for the key layer showed that the key layer has the characteristics of low porosity (with an average of 1.20 percent), low permeability (with an average of 2.29 × 10μm), and high breakthrough pressure (with an average of 12.32 MPa) in the study area. This layer acts as an impermeable gas barrier in a multi-superimposed gas system. The results also indicated that the material composition of the multi-superimposed gas-bearing system can be established by the sequence stratigraphic framework. The sedimentary evolution results in a cyclic rhythm of material composition vertically. The spatial distribution of the corresponding transgressive event layer near the maximum flooding surface (MFS) in the sequence framework restricts the spatial distribution of the key layer with high breakthrough pressure and low porosity, which constitutes the gas-bearing system boundary. The siderite-bearing mudstone formed near the MFS in the second-order sequence and constitutes a stable comparison of the first-order gas-bearing system boundary, which has a wide range of regional distribution and stable thickness. The siderite-bearing mudstone formed near the MFS in the third-order sequence is often incompletely preserved due to the late (underwater) diversion channel erosion and cutting. This layer forms the coal-bearing reservoirs, which we termed as a second-order gas-bearing system in adjacent third-order sequences to form a uniform gas-bearing system