Surface reaction mechanism of atomic layer deposition of HfO2 on Ge(100)-2×1: A density functional theory study
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Short-wavelength irradn. of Ph3P+C-Me2 gave C6H6 and a resinous compd. Long-wavelength irradn. of Ph3P+C-Me2 gave mainly Ph3P and Me2C:CMe2 with some Me2CHCHMe2, MeCH:CH2, and, with Me2CHCHMe2 as solvent, traces of (Me2CH)2CMe2 and Me2CHCHMeCH2CHMe2. the r ...
A no. of model substrates, e.g., I (X = Br, iodo) (anti/cis), were submitted to Zn-promoted fragmentation and the compn. of the resulting mixt. of isomeric fluorodienes was detd. The exocyclic reaction center, bearing the electrofugal leaving group, underg ...
Strong collision rate consts. for thermal unimol. reactions in the low pressure limit are calcd. with a new and more rigorous model. Various potential surfaces are considered in order to det. the sensitivity of the calcd. rate consts. to uncertainties in t ...
The reverse water gas shift reaction is considered to be a highly attractive catalytic route for CO2 recycling in a future sustainable economy. Copper-based catalysts are commonly used for this reaction due to their high activity and selectivity. However, ...