Computational investigation of Cu7 as a model biomimetic CO2 capture catalyst
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- 作者：Parag A. Deshpande parag@che.iitkgp.ernet.in" class="auth_mail" title="E-mail the corresponding author
- 关键词：Carbon dioxide hydration ; Biomimetic catalysis ; Bicarbonate ions ; Reaction mechanism ; Potential energy surface
- 刊名：Chemical Engineering Science
- 出版年：2016
- 出版时间：12 May 2016
- 年：2016
- 卷：145
- 期：Complete
- 页码：294-298
- 全文大小：1634 K
文摘
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DFT calculations on copper clusters showed them to be active for CO2 hydration.
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The reaction on the clusters was biomimetic following carbonic anhydrase action.
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Complete potential energy surface developed for the reaction.
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Water dissociation was found to be the most energy intensive step.
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No substantial changes in energetics observed with solvation in water.