Understanding supported noble metal catalysts using first-principles calculations

First Principles Calculations of Supported Catalysts: CO Oxidation on MgO Supported Gold Nanoparticles

Introduction Bulk gold is a chemically inert metal, and had previously been disregarded as a candidate for catalytic applications [1]. Haruta’s pioneering work [2] showed exceptional reactivity on gold nanoparticles of 2-5 nm in diameter. Among reactions, the low temperature CO oxidation [3] on Au has created a strong interest. Model catalyst samples, which consist of planar metal oxide surface...

Noble metal ionic catalysts.

Because of growing environmental concerns and increasingly stringent regulations governing auto emissions, new more efficient exhaust catalysts are needed to reduce the amount of pollutants released from internal combustion engines. To accomplish this goal, the major pollutants in exhaust-CO, NO(x), and unburned hydrocarbons-need to be fully converted to CO(2), N(2), and H(2)O. Most exhaust cat...

Sintering of Supported Metal Catalysts

Direct conversion of triglycerides to olefins and paraffins over noble metal supported catalysts

Article history: Received 21 March 2010 Received in revised form 6 October 2010 Accepted 13 October 2010 Available online 27 October 2010

First-principles calculations of metal stabilized Si20 cages

It is well known that sp bonding in carbon can result in stable cage structures, but pure Si clusters with similar cage structures are unstable. Using first-principles calculations, we show that a dodecahedral cage of silicon can be stabilized dynamically as well as energetically by doping with Ba, Sr, Ca, Zr, and Pb atoms to create structures of silicon similar to that of the smallest carbon f...