274605 Surface Chemistry of TiO2: Hydrophilic or Hydrophobic
Surface Chemistry of TiO2: Hydrophilic or Hydrophobic
Liangliang Huang,a* Luzheng Zhang,b Adri C. T. van Duin,c Xiaohua Lu,d and Keith E. Gubbinsa
a. Chemical and Biomolecular Engineering, North Carolina State University, Raleigh, NC, 27695, USA
b. Illinois State Geological Survey, 615 East Peabody Drive, Champaign, IL 61820, USA
c. Department of Mechanical and Nuclear Engineering, Penn State University, Pennsylvania, 16801, USA
d. College of Chemistry and Chemical Engineering, Nanjing University of Technology, Nanjing, Jiangsu, China
Titanium dioxide (TiO2) is considered to be a good candidate in solving or easing the environmental challenges and energy crisis. The performance of TiO2 materials in environment and energy applications strongly depends on complex factors of materials, such as surface geometry, surface chemistry and activity, hydrostatic and thermal stability. Here we report a theoretical effort in understanding the surface chemistry of TiO2 material. By Density Functional Theory (DFT) calculation and reactive Molecular Dynamics simulation, we study the interactions of H2O and NH3 with TiO2, and discuss the mechanism of controlling the hydrophilic and hydrophobic surface chemistry by hydroxyl and amino groups, respectively.