Ring‐Opening Reaction of Furfural and Tetrahydrofurfuryl Alcohol on Hydrogen‐Predosed Iridium(1 1 1) and Cobalt/Iridium(1 1 1) Surfaces
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چکیده
منابع مشابه
Chemisorption of atomic oxygen on Pt ( 1 1 1 ) and Pt / Ni ( 1 1 1 ) surfaces
Using density functional theory (B3LYP functional) we systematically studied Pt/Ni alloy clusters (6 44 atoms) and found that the Pt/Ni(1 1 1) alloy surface prefers the bulk structure (Pt3Ni crystal), without showing surface segregation. This leads to an ordered surface with each Ni surrounded by 6 Pt atoms. We then examined the oxygen chemisorption at all surface sites and found strongest bind...
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Ab initio calculations at HF/6-31G* level of theory for geometry optimization and MP2/6-31G*//HF/6-31G* for a single point total energy calculation are reported for the importantenergy-minimum conformations and transition-state geometries of 1, 3-diazacyclohepta-1, 2-diene (2) and 1, 3-diazacycloocta-1, 2-diene (3). The C2 symmetric twist-chair (2-TC)conformation of 2 is calculated to be 7.4 kJ...
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ژورنال
عنوان ژورنال: ChemCatChem
سال: 2017
ISSN: 1867-3880,1867-3899
DOI: 10.1002/cctc.201601646