First principle calculation of catalytic activity of palladium and platinum alloy with non-precious metals

Abstract

Noble metals are widely used and researched in heterogeneous catalysis due to remarkable catalytic performances. In this thesis, we have investigated on the catalytic activity of palladium (Pd) and platinum (Pt) based bimetallic alloy by density functional theory (DFT) calculations. Firstly, we have focused on the layer effect on the catalytic activity of Pd-Cu and Pt-Cu bimetal alloy. The proposed Pd-Cu alloy is found to perform effectively as CO oxidation catalyst and the proposed Pt-Cu alloy can be used as fuel cell anode materials with enhanced CO-tolerance ability. Secondly, we have studied the catalytic activity of Pd monolayer structure with single-layer Pd on top of Pd-M (M=Cu, Fe and Ni) intermetallic alloy. We have investigated on the stability and activity of these intermetallic alloy as electrocatalysts for oxygen reduction reaction (ORR). Thirdly, we have studied the catalytic activity of single-atom alloy Pt/Cu(111) for hydrogenation.