Borohydride salts as high efficiency reducing reagents for carbon dioxide transformation to methanol: Theoretical approach
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- 作者：Hossein Sabet-Sarvestani ; Hossein Eshghi ; Mohammad Izadyar ; izadyar@um.ac.ir" class="auth_mail" title="E-mail the corresponding author ; Nazanin Noroozi-Shad ; Mehdi Bakavoli ; Fariborz Ziaee
- 关键词：Carbon dioxide ; Methanol ; Borohydride salts ; Borane ; Reduction
- 刊名：International Journal of Hydrogen Energy
- 出版年：2016
- 出版时间：13 July 2016
- 年：2016
- 卷：41
- 期：26
- 页码：11131-11140
- 全文大小：2376 K
文摘
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In this work, the reduction of carbon dioxide to methanol by borohydride salts was studied, theoretically.
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The steps of the overall reaction classified into three phases affected by substituting groups of borohydride salts.
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The electronic interactions and charge density of boron atom affect the Gibbs free energy of activations.
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Li[MeBH3] as the best reductive reagent has been proposed for the reaction, thermodynamically and kinetically.