缺陷对二氧化钛表面氧气吸附、解离的影响
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- 英文论文题名：Effect of surface defect on O_2 molecule adsorption and dissociation on a TiO_2 surface
- 论文作者：刘亮亮 ; 黄晓伟 ; 付兴凯 ; 杜祖亮
- 英文论文作者：Liangliang Liu ; Xiaowei Huang ; Xingkai Fu ; Zuliang Du ; Key Lab for Special Functional Materials of Ministry of Education ; Henan Province ; Henan University
- 年：2016
- 作者机构：河南大学特种功能材料教育部实验室;
- 论文关键词：第一性原理计算 ; 缺陷 ; O_2分子吸附和解离 ; TiO_2表面
- 会议召开时间：2016-07-01
- 会议录名称：中国化学会第30届学术年会摘要集-第四十分会：纳米体系理论与模拟
- 语种：中文
- 分类号：TQ134.11
- 学会代码：ZGHY
- 会议名称：中国化学会第30届学术年会-第四十分会 ; 纳米体系理论与模拟
- 会议地点：中国辽宁大连
- 主办单位：中国化学会
- 学会名称：中国化学会
- 页数：1
- 文件大小：115k
- 原文格式：D
- 会议级别：全国
摘要
由于TiO_2在不同环境和条件下都具有较高的稳定性,TiO_2广泛应用于各个技术领域,包括光催化剂、异相催化剂等。表面吸附的O_2分子可以用作电子的捕获剂来增强TiO_2的光催化活性。与此同时,氧还原反应对二氧化钛光催化反应速率起到重要的作用,氧还原反应与O_2分子的吸附能、解离能垒、和解离O原子的吸附能有关。因此,提高二氧化钛表面的氧还原反应会是一个非常有意义的工作。既然O_2分子很难在干净的TiO_2表面吸附,那么研究带有缺陷的表面系统与O_2分子的相互作用是一个有趣的话题。本研究通过第一性计算表面H原子、亚表面Ti间隙与TiO_2表面O_2分子之间的相互作用,结果表明这些缺陷有利于O2分子的吸附,同时能够大大降低O_2分子解离的能垒,使TiO_2表面产生更多的活性O原子,进而增强TiO2表面的氧化活性。
Because of its abundance and high stability in different environments,TiO_2 is widely used in photocatalysis and heterogeneous catalyst.Surface O_2 can be used as electron scavengers to enhance the photocatalytic activity,meanwhile,the oxygen reduction reaction(ORR)plays a critical role in photocatalysis,and the ORR strongly depends on the O_2 adsorption and dissociation,so it is interesting to study the adsorption and dissociation of O_2 molecules on the surface.Since the O_2 adsorption on a clean TiO_2 surface is hard to happen,effect of surface H atoms and Ti interstitial on O_2 adsorption and dissociation is calculated with first principles in this study.The results show that surface H atoms or subsurface Ti interstitial could significantly enhance O_2adsorption and reduce the energy barrier of O_2 dissociation,producing more active O atoms on Ti O_2 surface,which would improve oxidation activity of TiO_2 surface.
Because of its abundance and high stability in different environments,TiO_2 is widely used in photocatalysis and heterogeneous catalyst.Surface O_2 can be used as electron scavengers to enhance the photocatalytic activity,meanwhile,the oxygen reduction reaction(ORR)plays a critical role in photocatalysis,and the ORR strongly depends on the O_2 adsorption and dissociation,so it is interesting to study the adsorption and dissociation of O_2 molecules on the surface.Since the O_2 adsorption on a clean TiO_2 surface is hard to happen,effect of surface H atoms and Ti interstitial on O_2 adsorption and dissociation is calculated with first principles in this study.The results show that surface H atoms or subsurface Ti interstitial could significantly enhance O_2adsorption and reduce the energy barrier of O_2 dissociation,producing more active O atoms on Ti O_2 surface,which would improve oxidation activity of TiO_2 surface.
引文
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[8]Aschauer,U.;Chen,J.;Selloni,A.Phys.Chem.Chem.Phys.,2010,12:12956-12960.