In this study, we have performed first-principles screened exchanged hybrid density function theory with the HSE06 function calculations of the C-Mo, C-W, N-Nb and N-Ta codoped anatase TiO2 systems to investigate the effect of codoping on the electronic structure of TiO2. The calculated results demonstrate that （W（s）＋C（s）） codoped TiO2 narrows the band gap significantly, and have little influence on the position of conduction band edges, therefore, enhances the efficiency of the photocatalytic hydrogen generation from water and the photodegradation of organic pollutants. Moreover, the proper oxygen pressure and temperature are two key factors during synthesis which should be carefully under control so that the desired （W（s）＋C（s）） codoped TiO2 can be obtained.
The quantum scattering dynamics calculations are carried out for the exchange and abstraction processes in the D(2S)+DS(2Ⅱ) reaction by the time-dependent wave-packet (TDWP) method.These calculations are based on the high-quality ab initio potential energy surface of the reacting system.The reaction probabilities and integral cross sections are obtained in the collision energy (Ecol) range of 0.0-2.0eV for the reactant DS initially in the ground state and the first vibrationally excited state.We take the Coriolis coupling (CC) effect into account and present the comparison between the CC and the centrifugal sudden (CS) approximation calculation.The dynamics results show that the initial vibrational excitation of DS enhances both abstraction and exchange processes except that it has little effect on the abstraction cross section in the high energy region.
We present nonadiabatic quantum dynamical calculations on the two coupled potential energy surfaces （12A＇ and 22A＇） [J. Theor. Comput. Chem. 8, 849 （2009）] for the reaction. Initial state-resolved reaction probabilities and cross sections for the N＋ND→N2＋D reaction and N＇＋ND→N＋N＇D reaction for collision energies of 5 meV to 1.0 eV are determined, respectively. It is found that the N＋ND→N2＋D reaction is dominated in the N＋ND reaction. In addition, we obtained the rate constants for the N＋ND→N2＋D reaction which demand further experimental investigations.
