کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
66759 48449 2010 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Iridium catalyzed hydrogenation of CO2 under basic conditions—Mechanistic insight from theory
موضوعات مرتبط
مهندسی و علوم پایه مهندسی شیمی کاتالیزور
پیش نمایش صفحه اول مقاله
Iridium catalyzed hydrogenation of CO2 under basic conditions—Mechanistic insight from theory
چکیده انگلیسی

The iridium(III) catalyzed hydrogenation of carbon dioxide under basic conditions was studied with density functional theory. It was found that the insertion of CO2 into an Ir–H bond proceeds via a two-step mechanism. The rate-limiting step was calculated to be the regeneration of the iridium(III) trihydride intermediate, and the overall barrier for the reaction was calculated to 26.1 kcal mol−1. The formation of the iridium trihydride proceeds via formation of a cationic Ir(H)2(H2) complex at which the base abstracts a proton from the dihydrogen ligand.

A density functional theory study of the mechanism of the iridium catalyzed hydrogenation of carbon dioxide is presented. The rate-limiting step is found to be the regeneration of the iridium(III) trihydride.Figure optionsDownload high-quality image (48 K)Download as PowerPoint slide

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Catalysis A: Chemical - Volume 324, Issues 1–2, 1 June 2010, Pages 3–8
نویسندگان
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