Ab initio studies of ethanol dehydrogenation at binary AuPd nanocatalysts
نویسندگان
چکیده
منابع مشابه
Ab initio insights on the shapes of platinum nanocatalysts.
Catalytic, chemical, optical, and electronic properties of nanocrystals are strongly influenced by their faceting. A variational approach based on quantum mechanical energies is introduced to evaluate stable and metastable shapes of Pt nanocrystals. The method leads to a nanoscale equation of state, which is solved self-consistently. It is found that the surface energy dependence on the lattice...
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Quaternary ammonium compounds (QACS) are employed both as disinfectants for manual processing lines and surfaces in the food industry, and in human medicine area. QACS also cause cell death by protein denaturation . One of the QAC is cetyl trimethyl ammonium bromide (CTAB) that appears to rapture the cell membrane. The primary site of action of CTAB has been suggested to be the lipid components...
متن کاملRecent ab initio phase diagram studies: Iridium
The phase diagram of iridium is investigated using the Z methodology in conjunction with the VASP ab initiomolecular dynamics package. The Z methodology is a novel technique for phase diagram studies which combines the direct Z method for the computation of melting curves and the inverse Z method for the calculation of solid-solid phase boundaries. We compare our results to the available experi...
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quaternary ammonium compounds (qacs) are employed both as disinfectants for manual processing lines and surfaces in the food industry, and in human medicine area. qacs also cause cell death by protein denaturation . one of the qac is cetyl trimethyl ammonium bromide (ctab) that appears to rapture the cell membrane. the primary site of action of ctab has been suggested to be the lipid components...
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ژورنال
عنوان ژورنال: Molecular Catalysis
سال: 2018
ISSN: 2468-8231
DOI: 10.1016/j.mcat.2018.01.023