Data set for the following work:
Optimizing one-dimensional TiO2 for photocatalytic hydrogen production from a water-ethanol mixture and other electron donors by Tao Peng, Jian Zhang, Srimanta Ray, Fatemeh Saadat Ghareh Bagh, Houssam Fakhouri, Farzaneh Arefi-Khonsari, Jerald A. Lalman. Submitted to Journal of Chemical Environmental Engineering.
DFT calculations using different chemical models for the interaction between uranyl sulfate chemical species and the chemical models of the resins. Cartesian coordinates and vibrational frequencies are provided.
Contributors:Ivanova, Bojidarka, Spiteller, Michael
Related Article: Bojidarka Ivanova, Michael Spiteller|2016|J.Environ. Chem. Eng.|4|498|doi:10.1016/j.jece.2015.12.004,An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.,