QQ客服 官方微博 反馈留言

	A First-Principles Study of Energetics and Core Level Shifts of Anion-doped TiO2 Photo-catalysts; 阴离子掺杂的二氧化钛热力学和芯位移的理论研究
	Ding WC(丁戊辰) ; Li GL(李国岭) ; Ceng ZH(曾振华) ; Sun DP(孙大鹏) ; Huang WX(黄伟新) ; Li WX(李微雪)
	2009-06-14
会议名称	us-china partnership workshop on the surface and heterogeneous catalysis
会议日期	2009-6-14
会议地点	中国
其他题名	阴离子掺杂的二氧化钛热力学和芯位移的理论研究
页码	7/1
通讯作者	wei-xue li
中文摘要	tio2 is a very-known photocatalysis for splitting water, but the large band gap makes visible light unabsorbed. n-doped tio2 which can lower the band gap shows a visible-light-active character, and anion-doped tio2 has been study by many groups subsequently. however, the location of the anion is still not clear; there are two different doping types in tio2: substitutional doping and interstitial doping. we first employed energetics calculations for experiment preparation. we found that substitutional anion-doping need an oxygen vacancy first, which is 7.0 ev and 6.34 ev for anatase and rutile, respectively. we also calculated the formation energy of both substitutional and interstitial doping. the results tell that for anion-doped tio2, formation of substitutional doping requires severe conditions, whereas interstitial doping only needs mild conditions (wet chemistry). in n-doped tio2 preparation, they found that in xps spectra there are two peaks around n 1s site: 396~397 ev and 399.6 ev. the difference between the two peaks is 2.6~3.6 ev, but not enough evidence can separate interstitial doping from substitutional doping. di valentin, c. et al had proformed dft calculations with final state effect nelected, their results showed that interstitial doping is 1.6 ev higher than substitutional doping[1]. we have preformed dft calculations with final state approximation, the results shows interstitial banding energy 2.6 ev larger than substitutional band energy, which agrees well with the experimental data. core level shifts calculations have also been performed on b/f/p/s-doped tio2, the conclusion that interstitial doping has a higher binding energy than substitutional one only reverses for f. density of states have been studied to find out the change of the band gap after doping by anion.
会议主办者	大连化物所
学科主题	物理化学
语种	中文
内容类型	会议论文
源URL	[http://159.226.238.44/handle/321008/113894]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
推荐引用方式 GB/T 7714	Ding WC,Li GL,Ceng ZH,et al. A First-Principles Study of Energetics and Core Level Shifts of Anion-doped TiO2 Photo-catalysts, 阴离子掺杂的二氧化钛热力学和芯位移的理论研究[C]. 见:us-china partnership workshop on the surface and heterogeneous catalysis. 中国. 2009-6-14.

个性服务

查看访问统计

相关权益政策

暂无数据

收藏/分享

除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。