https://scholars.lib.ntu.edu.tw/handle/123456789/623481
標題: | First-principles computation of electron transfer and reaction rate at a perovskite cathode for hydrogen production | 作者: | Liu C.T. Chu J.F. Lin C.K. Hong C.W. |
公開日期: | 2017 | 卷: | 19 | 期: | 12 | 起(迄)頁: | 8300-8306 | 來源出版物: | Physical Chemistry Chemical Physics | 摘要: | The focus of this research is on the electron transfer and its reaction rate at the perovskite cathode of a photoelectrochemical cell for hydrogen production. By employing the density functional theory (DFT), the electron density, projected density of states (PDOS), electron distribution and electron transfer path between [Fe-Fe] hydrogenase and the perovskite cathode can be obtained. Simulation results show that the perovskite cathode is better than traditional cathodes for hydrogen production. Before transmission to the [Fe-Fe] hydrogenase, electron clouds mainly aggregate at the periphery of amine molecules. Simulations also show that the key to hydrogen production at the perovskite structure lies in the organic molecules. Electrons are transferred to the hydrocarbon structural chain before reaching the Fe atoms. The Rice, Ramsperger, Kassel and Marcus (RRKM) theory was used to predict the reaction rates at different temperatures. It was found that the reaction rates are in good agreement with the experimental results. This research provides more physical insight into the electron transfer mechanism during the hydrogen production process. ? the Owner Societies 2017. |
URI: | https://www.scopus.com/inward/record.uri?eid=2-s2.0-85019051267&doi=10.1039%2fc7cp00541e&partnerID=40&md5=49d4740ac5e13dba2c3a788e06532e02 https://scholars.lib.ntu.edu.tw/handle/123456789/623481 |
DOI: | 10.1039/c7cp00541e |
顯示於: | 化學系 |
在 IR 系統中的文件,除了特別指名其著作權條款之外,均受到著作權保護,並且保留所有的權利。