Sökning: "Daniel Spångbeg"

Hittade 1 avhandling innehållade orden Daniel Spångbeg.

1. 1. Chemistry and Physics of Cu and H2O on ZnO Surfaces : Electron Transfer, Surface Triangles, and Theory

   Författare :Matti Hellström; Kersti Hermansson; Peter Broqvist; Daniel Spångbeg; Jörg Behler; Uppsala universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; catalysis; density functional theory; SCC-DFTB; band-filling correction;

   Sammanfattning : This thesis discusses the chemistry and physics of Cu and H2O on ZnO surfaces, based primarily on results from quantum chemical calculations. The underlying context is heterogeneous catalysis, where Cu/ZnO-mixtures are used in the industrial synthesis of methanol and in the water gas shift reaction. LÄS MER