A research collaboration team led by Prof. Jin Yong LEE (Dept. of Chemistry) and Prof. Francesc ILLAS (Barcelona Univ. in Spain) theoretically investigated the changes of band alignment according to size of titanium dioxide nanoparticles using quantum calculations. This research was published in the Journal of the Physical Chemistry Letters (IF: 9.353, JCR top 1.4 %) as of 16th November, with the title “Size-Dependent Level Alignment between Rutile and Anatase TiO2 Nanoparticles: Implications for Photocatalysis”.



Titanium dioxide is definitely the most popular resource for the photocatalytic materials on the fields of academia as well as industry. They have commonly used a mixture of nanoparticles of anatase and rutile polymorphs to increase photocatalytic activity. Up to now, various experiments have been conducted to demonstrate the type of band alignment between two polymorphs. However, there are many difficulties to guarantee the same experimental condition and uniformity of titanium dioxide samples in each experiment. For this reason, several different types of band alignment have been reported from many experiments. Still many arguments about the type of band alignment have not came to an agreement yet. Prof. Lee group theoretically investigated the changes of band alignment according to the size of titanium dioxide nanoparticles based on quantum calculations for the first time. This work will be very useful to make researchers comprehensively understand the photocatalytic activities of various experiments handling titanium dioxide nanoparticles.



Prof. LEE said, “Our theoretical prediction properly explains the type of band alignment for Degussa P25 which is composed of anatase and rutile titanium dioxide nanoparticles and has been commercially and most widely used, and our results on the nanoparticle size effect would provide invaluable information to explain the photocatalytic activity changes between different titanium dioxide samples in real experiments.”



This research was supported by the National Research Foundation of Korea (NFR) and Korea Institute of Science and Technology Information (KISTI) supercomputing center.