STM and DFT

The Genesis and Principle of Catalysis at Oxide Surfaces Surface-Mediated Dynamic Aspects of Catalytic Dehydration and Dehydrogenation on TiO2(110) by STM and DFT 317... 

Currently, new insight into the HDS mechanism has also been obtained by the combination of STM and DFT combined to obtain detailed information about the structure of unpromoted and promoted M0S2. The conjunction of experimental and theoretical studies has allowed obtaining a detailed picture of the structure of the active phase that prevails under reaction conditions. 

The group in Berkeley started their own investigation on this issue with applications of AP-XPS, AP-STM, and DFT calculation [41], Especially, the application of AP-XPS was the ideal choice for resolving this issue since it could provide elemental-specific chemical information of surface under reaction condition. That is, the chemical species from oxide can be directly monitored if there is any presence of oxide under reaction conditions. 

The ultrahigh vacuum STM was used to investigate the addition of the 2,2,6,6-tetramethyI-l-piperidinyloxy (TEMPO) radical to the dangling bond of Si(l 0 0)-2 X 1 surface. ° ° The TEMPO can bond with a single dangling bond to form stable Si-O coupling products, in contrast to the thermal decomposition of TEMPO-silicon compounds. Semiempiiical and DFT calculations of TEMPO bound to a three-dimer silicon cluster model yielded... 

We refrain here from giving an extensive overview of studies on the surface structure of vanadium oxide nanolayers, as this has already been done for up to year 2003 in our recent review [97]. Instead, we would like to focus on prototypical examples, selected from the V-oxide-Rh(l 1 1) phase diagram, which demonstrate the power of STM measurements, when combined with state-of-the-art DFT calculations, to resolve complex oxide nanostructures. Other examples will highlight the usefulness of combining STM and STS data on a local scale, as well as data from STM measurements, and sample area-averaging spectroscopic techniques, such as XPS and NEXAFS, to derive as complete a picture as possible of the investigated system. 

Surface science experiments and DFT have often been teammates in very successful projects. DFT has been used along with ultra-high-vacuum surface science experiments such as scanning tunneling microscopy (STM), temperature-programmed desorption, X-ray diffraction, and X-ray photoelectron spectroscopy... 

PM A Cu/Pt Near-Surface Alloy for Watr-Gas Shift Catalysis Studied by STM, XPS, TPD, and DFT Ronnie T. Vang, Jan Knudsen, Joachim Schnadt, and Flemming Besenbacher. Interdisciplinary Nanoscience Center (iNANO and Department of Physics and Astronomy), University of Aarhus, Denmark. 

Senanayake SD, Idriss H (2006) Photo-catalysis and the origin of fife. The synthesis of nucleotides from formamide on HO fOOl) single crystal surfaces. Proc Natl Acad Sci USA 103 1194 Ariga H, Taniike T, Morikawa H, Tero R, Kondoh H, Iwasawa Y (2008) Lattice-work structure of a 1102(001) surface studied by STM, core level spectroscopy and DFT calculations. Chem Phys Lett 454 350... 

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