VU Physics and Astronomy Colloquium

Friday, November 5. Refreshments in Room 231 at 3:05 PM, followed by the colloquiuim in 224 at 3:20 PM.

Computational Tools to Solve Problems in Catalysis and Surface Chemistry


Dr. Glen Allen Ferguson, Materials Science Division, Argonne National Laboratory

Recent advances in the speed of microelectronics along with algorithm developmenthave made it possible to achieve the long-standing goal of solving relevant chemicaland physical problems using computation and modeling. Methods such as densityfunctional theory can now be used to solve problems in surface science and catalysis.In this talk three studies will be presented. The mechanism of vanadium oxideclusters on an alumina surface reacting with molecular hydrogen and a study of themechanism of molecular line growth on the silicon surface will be presented asexamples of how computations can solve questions in applied research. The finalstudy presented will demonstrate how computations can answer a problem in basicscience. In this study the interactions hydrogen and deuterium adsorbates on thesilicon surface with the surface phonon is examined in detail.