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化学进展 2009, Vol. 21 Issue (11): 2271-2284 前一篇   后一篇

• 《化学进展》创刊20周年纪念专辑 •

理论化学与新能源*

陈兆旭**;黄玉成;李哲;康国俊   

  1. (南京大学化学化工学院 介观化学教育部重点实验室理论与计算化学研究所 南京 210093)
  • 收稿日期:2009-05-04 出版日期:2009-11-24 发布日期:2009-10-09
  • 通讯作者: 陈兆旭 E-mail:zxchen@nju.edu.cn
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Theoretical Chemistry and New Energy Sources

Chen Zhaoxu**;  Huang Yucheng;  Li Zhe;  Kang Guojun   

  1. (Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry of MOE, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, China)
  • Received:2009-05-04 Online:2009-11-24 Published:2009-10-09
  • Contact: Chen Zhaoxu E-mail:zxchen@nju.edu.cn

随着化石燃料的迅速消耗和环保问题的日益严重，新能源研究成为全球性的热点问题；理论化学正为越来越多的科研人员应用到众多研究领域中。本文就理论化学在燃料电池、储氢材料和太阳能能池材中的研究和应用进行了述评。

关键词： 理论化学, 新能源, 燃料电池, 太阳能电池, 储氢材料

With the rapid consumption of fossil fuel and the severe environmental problems, new energy sources have become an issue all over the world. Focusing on the theoretical aspects, we review the investigations on adsorption of both atomic and molecular oxygen at metal Pt and its alloys. Studies of oxygen reduction reaction and removal of CO are also included. Furthermore the current status of first-principles approaches to the mechanism of methanol steam reforming catalyzed by Pd/ZnO is presented. For hydrogen storage we comment on the theoretical investigations on hydrogen storage by chemical and physical adsorption. Finally we discuss the application of theoretical methods to bulk hetrojunction solar cells and dye-sensitized solar cells.

Contents
1 Fuel cells
1.1 Adsorption and reduction of oxygen at cathode
1.2 Removal of CO
1.3 Methanol steam reforming on Pd/ZnO
2 Materials for hydrogen storage
2.1 Hydrogen storage by chemical adsorption
2.2 Hydrogen storage by physical adsorption
2.3 New materials for hydrogen storage
3 Solar cell materials
3.1 Materials in bulk hetrojunction solar cells
3.2 Materials in dye-sensitized solar cells
3.3 Comments on computational methods
4 Conclusion

Key words: theoretical chemistry, new energy sources, fuel cells, solar cells, hydrogen storage materials

中图分类号: 

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摘要

理论化学与新能源*