教師資料查詢 | 類別: 期刊論文 | 教師: 李明憲 LEE, MING-HSIEN (瀏覽個人網頁)

標題:Water effect on band alignment of GaP: A theoretical insight into pyridinium catalyzed CO2 reduction
學年105
學期2
出版(發表)日期2017/07/01
作品名稱Water effect on band alignment of GaP: A theoretical insight into pyridinium catalyzed CO2 reduction
作品名稱(其他語言)
著者Xue-Ting Fan; Mei Jia; Ming-Hsien Lee; Jun Cheng
單位
出版者
著錄名稱、卷期、頁數Journal of Energy Chemistry 26(4), p.724-729
摘要GaP has been shown to have good photo-catalytic activity in pyridinium catalyzed CO2 reduction. The photo-excited electrons in the conduction band of GaP should have a sufficient reduction potential to drive the reduction of pyridinium and CO2. In this work, we have studied water adsorption on the GaP surface using density functional theory calculations, and its effect on the band alignment. Our calculations have shown that there are surface states present near the band edges due to unsaturated dangling bonds, and water adsorption can remove these states partially or almost completely depending on the adsorption states of water. More importantly, we have found that water adsorption has considerable effects on the band alignment, shifting up the band positions by up to 0.5 eV compared to the bare surface. The computed level of the conduction band with the adsorption of water is rather close to the reduction level of pyridinium ions, thus suggesting that photo-excited electrons are thermodynamically possible to reduce pyridinium to pyridinyl radicals that further help CO2 reduction.
關鍵字Band alignment;GaP;Pyridinium;CO2 reduction;DFT
語言英文
ISSN
期刊性質國外
收錄於SCI;
產學合作
通訊作者
審稿制度
國別荷蘭
公開徵稿
出版型式,紙本
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