We use density functional theory (DFT) to study CO-adsorption-induced Pd surface segregation in Au/Pd bimetallic surfaces, dynamics of Pd−Au swapping, effect of defects on the swapping rate, CO-induced Pd clustering, and the reaction mechanism of CO oxidation. The strong COphilic nature of Pd atoms supplies a driving force for the preferential surface segregation of Pd atoms and Pd cluster form...

The hydrogen sorption properties of oxide-supported Ir-Pd nanoalloys have been determined for the first time, and correlated with their catalytic behavior. The addition of Ir to Pd suppresses hydride formation and leads to improved catalytic performances with respect to pure metals in the preferential oxidation of CO in H2 excess (PROX).

Hydrogen based proton exchange membranes (PEM) fuel cells show good potential for production of electricity. However, widespread commercialization of PEM fuel cells will depend on cheap and environmentally benign production of hydrogen. Currently, hydrogen is mainly produced from syngas by the water-gas shift (WGS) reaction (CO+H2O↔CO2+H2) followed by preferential oxidation (PROX) of CO. Extens...

A new design for a DRIFTS cell for in-situ studies in heterogeneous catalysis is presented, which allows for improved reaction control (i.e., gas flow, temperature, minimized background conversion) and for precise kinetic measurements. Specifically, the very low background activity of the cell itself for CO and H2 oxidation makes it possible to study the preferential CO oxidation in H2-rich gas...

Most of the world's hydrogen supply is currently obtained by reforming hydrocarbons. 'Reformate' hydrogen contains significant quantities of CO that poison current hydrogen fuel-cell devices. Catalysts are needed to remove CO from hydrogen through selective oxidation. Here, we report first-principles-guided synthesis of a nanoparticle catalyst comprising a Ru core covered with an approximately ...