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10.24】 刘利民 研究员
题目:Ab initio molecular dynamics study of advanced functional materials
 
2011-10-21 | 文章来源:SYNL固体原子像研究部        【 】【打印】【关闭

题 目:Ab initio molecular dynamics study of advanced functional materials

报告人:刘利民 研究员

单 位:北京计算科学研究中心

时 间:10月24日(周一)上午10:00

地 点:李薰楼468报告厅

Recently, advanced functional materials have been widely studied. In order to further fabricate and control such kind of materials, it is great necessary to understand the whole mechanism at atomic level. Although total energy calculations plus transition sate theory is widely used for the solid surface or bulk material, it has great limitation for the aqueous or liquid system. Ab initio molecular dynamics calculations gradually fill gap between the experiments and theory. In this talk, I will use TiO2 and functionalized grapheme sheet (FGS) as two examples to show our recent theoretical understanding in their applications, such as photocatalysis, electrocatalysis and nanocatalyst. [1-7]

1. Progress in Surface Science, 84, 155 (2009). Invited review.

2. J Mater. Chem. 20, 10319-10334 (2010) (Feature article, Cover page)

3. Phys. Rev. Lett. 101, 155703 (2008)

4. J. Am. Chem. Soc. 130, 8572 (2008)

5. J. Am. Chem. Soc. 133, 7816 (2011)

6. ACS Nano 5, 4562 (2011)

7. Phys. Chem. Chem. Phys. 13, 13162 (2011) (Cover page)

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