Role of alkali metal additives on adsorption of CO on small copper clusters [Cu_nAM_m (m + n ⩽ 7, m < n)]: A DFT study

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• 作者：Saba Shariati ^{sabashariati@yahoo.com} ; Ali H. Pakiari ; ^{pakiariah@gmail.com} ; ^{pakiari@shirazu.ac.ir}
• 刊名：Computational and Theoretical Chemistry
• 出版年：2017
• 出版时间：1 January 2017
• 年：2017
• 卷：1099
• 期：Complete
• 页码：92-101
• 全文大小：906 K
• 卷排序：1099

文摘

CO bond is highly activated by adsorption on Na and K-doped Cu clusters. CO activation occurs whether the adsorption energies are improved or not. Alkali metals are good candidate to be applied in Fischer-Tropsch synthesis. Potassium has greater promotional effect than sodium.