Bonding of Small Molecules on Metal Surfaces

At metal surfaces, water structures are determined by a competition between optimizing the bonding of molecules to the surface and optimizing the hydrogen bonding within the layer. Density Functional Theory calculations will be used to examine how the hydrogen bonding or water-metal bonds change the structure of the water overlayer. This work compliments experimental studies on the same systems, that employ the standard surface science tools of LEED, to provide ac- curate starting points for the calculations. From the work studied it is possible to narrow down the ratio of water to hydroxyl on the Rh(111) surface. Water is a by product of many industrial reactions so a better understand- ing is important. This aims to increase understanding of surface alloys and the trends across a series. Density functional theory is once again used to provide an understanding of the adsorption sites and energies of intact and dissociated water molecules on four different alloy surfaces, AgSn, PdSn, PtSn and RhSn. Density Functional Theory has once again been used to provide a good understanding of carbon monoxide and oxygen binding to Cu(110). It has also been used to provide a better understanding of CO oxidation on the Cu(110) added row oxide surface, although it is clear there are significant energy barriers to be overcome for this to happen