[19a-H113-1~10] 6.5 Surface Physics, Vacuum

[19a-H113-8] Theoretical investigation for the effect of co-existence of chlorine on gold cohesive reaction on TiO₂ (110) surface

〇Kohei Tada¹, Hiroaki Koga², Yudai Kondo¹, Mitsutaka Okumura^1,2 (1.Osaka univ., 2.ESICB)

Keywords:Au catalyst,TiO2,density functional theory

It is well-known that Au cluster (< 5 nm) dispersed on metal oxides show high catalytic activity. However, the highly dispersed Au cluster on metal oxides is difficult via chemical procedure. It is assumed that this reason is Au aggregation caused by residual chlorine. Yet, the detailed mechanism is still unknown. Then, density functional theory calculations were carried out in order to investigate the aggregation mechanism. From the calculated results, it was turned out that co-existence of chlorine inhibits the suppression of Au aggregation by oxygen defect site.