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physics.chem-ph2012★ 5 cited
Reduction of Copper Oxide by Formic Acid an ab-initio study
Martin Schmeißer
Four cluster models for a copper(I)oxide (111) surface have been designed, of which three were studied with respect to their applicability in density functional calculations in the…
physics.chem-ph2011
Decomposition of formic acid
Martin Schmeißer, Jörg Schuster
Formic acid is known to act as a reduction agent for copper oxide. Its thermal uni-molecular decomposition was studied by means of DFT with special attention to reaction paths and…