کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
58834 47175 2006 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Theoretical investigation of catalytic HCO3− hydrogenation in aqueous solutions
موضوعات مرتبط
مهندسی و علوم پایه مهندسی شیمی کاتالیزور
پیش نمایش صفحه اول مقاله
Theoretical investigation of catalytic HCO3− hydrogenation in aqueous solutions
چکیده انگلیسی

Density functional theory along with a dielectric continuum solvation model has been applied to identify possible reaction intermediates for the catalytic hydrogenation of HCO3− anion into HCO2− that occurs in aqueous solutions in the presence of water-soluble ruthenium complexes. Bicarbonate ion is shown to coordinate to a Ru-dihydride species, which then undergoes a protonation process that yields a CO2 complex. The CH bond formation is found to take place via CO2 insertion into a RuH bond and the direct elimination of the formate product is shown to be an energetically favored step, which is assisted by the water medium. We find that water is directly involved in the reaction as a protonating/deprotonating agent and also acts as a coordinating ligand.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Catalysis Today - Volume 115, Issues 1–4, 30 June 2006, Pages 53–60
نویسندگان
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