루틸 TiO2 (110) 표면의 N2O 흡착에 대한 이론 연구

Abstract

N2O adsorptions on rutile TiO2 (110) surface were investigated using the density functional approach with plane-wave basis sets. Defective rutile TiO2 (110) surfaces were obtained from the clean TiO2 (110) surfaces with bridging oxygen atoms removed, and such oxygen vacancies provided adsorption sites for N2O molecules. Vertical adsorption of N2O molecules turned out to be unfavorable for a N2O → N2 surface reaction. However, oxygen vacancies at the surface tended to reduce the band gap, suggesting that surface defects may enhance the catalytic effects of TiO2 for photochemical reactions involving electron exchanges. The optimal condition for the surface reaction may be sought in both controlling the band gap of TiO2 and adjusting the orientation of molecular adsorption.