The catalytic adsorption and dissociation of carbon dioxide on a double icosahedral Ru19 nanocluster - A theoretical study

Han Jung Li, Chen Hao Yeh, Jia Jen Ho*

*此作品的通信作者

研究成果: 雜誌貢獻期刊論文同行評審

11 引文 斯高帕斯(Scopus)

摘要

Using density-functional theory, we investigated the adsorption and dissociation of CO2 on Ru19 clusters of nm size. According to our results, the CO2 molecule adsorbed on the rhombus-center region of a double icosahedral Ru19 nanocluster has the largest adsorption energy, -1.48 eV, and the greatest elongation of C-O bond. Dissociating the first C-O bond of a CO2 molecule we got a reaction barrier of 0.78 eV, smaller than that of adsorbed on otherwise octahedral and low-symmetry Ru19 cluster structures. To understand the electronic properties, we calculated the electron localization functions and local densities of states, and the result was explicable.

原文英語
頁(從 - 到)149-152
頁數4
期刊Chemical Physics Letters
585
DOIs
出版狀態已發佈 - 2013

ASJC Scopus subject areas

  • 物理與天文學 (全部)
  • 物理與理論化學

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