|About this Abstract
||2016 TMS Annual Meeting & Exhibition
||2016 Functional Nanomaterials: Emerging Nanomaterials and Techniques for 3D Architectures
||DFT Study of Au-Ti Bimetallic Nanoparticle on TiO2 Support as Highly Active CO Oxidation Catalysts
||Kihoon Bang, Kihyun Shin, Myung Shin Ryu, Soon Ho Kwon, Hyuck Mo Lee
|On-Site Speaker (Planned)
Bimetallic nanoparticles (NPs) are one of the candidates to improve the catalytic activity and stability of monometallic NP catalysts. Herein, we studied the catalytic property of the Au-Ti bimetallic NPs on TiO2 (110) supports for CO oxidation using the density function theory (DFT) calculation with DFT+U method. Au-Ti NPs showed strong adsorption energy on the TiO2 support, leading to low sintering or detachment. The charge transfer from Ti in the Au-Ti NPs induced high adsorption energy of O2. The reaction barrier for CO oxidation at the interfacial site between NP and support was lower in Au-Ti NP catalysts. These results suggest that Au-Ti NPs have high catalytic activity and could be a promising catalyst for CO oxidation.