Effect of ZnO/Tourmaline on Inhibition of SRB: A Theoretical Account

摘要

Potential mechanism of inhibition of Sulfate Reducing Bacteria (SRB) at the presence of ZnO/Tourmaline was further investigated by Density Functional Theory (DFT) calculation. The structure and electronic states analysis quantitatively and qualitatively dictate the selectively catalytic generation of OH and OOH on different ZnO surface. Results confirms that OH~(-0.57) on ZnO(101) and OOH~(-0.27) on ZnO(100) is chemically active, which should act as ROS for the inhibition of SRB. Tourmaline showed synergetic effect on the accumulation of H_2O on ZnO surface, which will favor the generation reaction of reactive oxygen species (ROS), hence promoting the inhibition of SRB.