Surface Free Energies of Rutile and Anatase Terminated by Nonmetals

  • Dr Chenghua Sun, ARC Centre of Excellence for Functional Nanomaterials, CCMS, AIBN, University of Queensland, Australia
  • Dr Huagui Yang, ARC Centre of Excellence for Functional Nanomaterials, AIBN, University of Queensland, Australia
  • Dr Shizhang Qiao, ARC Centre of Excellence for Functional Nanomaterials, AIBN, University of Queensland, Australia
  • Prof Sean Smith, ARC Centre of Excellence for Functional Nanomaterials, CCMS, AIBN, University of Queensland, Australia
  • Prof Max Lu, ARC Centre of Excellence for Functional Nanomaterials, AIBN, University of Queensland, Australia

    • The surface free energies of rutile and anatase terminated by 12 nonmetals (H, B, C, N, O, F, Si, P, Cl, Br, I) have been investigated with the framwork of density funtional theory. It is found that, surfaces terminated by different nonmetals show totally different relative stabilities, suggesting that the morphologies of rutile and anatase can be adjusted with use of surface morphology controlling agent. For anatase, for instance, F-terminated surfaces of anatase TiO2 can be dominated by {001} facets, rather than {101} as predicted in the case of clean surfaces. Following this prediction, anatase TiO2 single crystals with a large percentage of {001} facets have been successfully synthesized.