CO在金属掺杂TiO<sub>2</sub>纳米管阵列中的吸附及氧化

引用本文: 董华青, 潘西, 谢琴, 孟强强, 高建荣, 王建国. CO在金属掺杂TiO₂纳米管阵列中的吸附及氧化[J]. 物理化学学报, 2012, 28(01): 44-50. doi: 10.3866/PKU.WHXB20122844 shu

Citation: DONG Hua-Qing, PAN Xi, XIE Qin, MENG Qiang-Qiang, GAO Jian-Rong, WANG Jian-Guo. CO Adsorption and Oxidation on Metal-Doped TiO₂ Nanotube Arrays[J]. Acta Physico-Chimica Sinica, 2012, 28(01): 44-50. doi: 10.3866/PKU.WHXB20122844 shu

CO在金属掺杂TiO₂纳米管阵列中的吸附及氧化

基金项目:
国家自然科学基金(20906081) (20906081)

浙江省自然科学基金(R4110345)资助项目 (R4110345)

摘要: 采用密度泛函理论(DFT)研究了五种不同金属元素V、Cr、Pd、Pt、Au 掺杂二氧化钛纳米管阵列(TNTAs)的性质以及CO在这些二氧化钛纳米管阵列中的吸附和氧化. 结果表明: 金属的掺杂使TNTAs的带隙减小; 弱吸附的CO能够和二氧化钛纳米管阵列中的晶格氧通过氧化还原机理生成CO₂, 这可归因于纳米管阵列的限域效应和金属元素的掺杂. 合适的金属掺杂能促进CO氧化, 除Cr 以外的金属元素的掺杂降低了CO氧化的活化能垒, 特别是Pd或Au的掺杂使能垒降低最为明显. 贵金属元素Pd或Au掺杂TiO₂纳米管阵列具有优良的光催化性能, 可用于CO的低温氧化催化剂.

关键词:

English

CO Adsorption and Oxidation on Metal-Doped TiO₂ Nanotube Arrays

1.
College of Chemical Engineering and Materials Science, Zhejiang University of Technology, Hangzhou 310014, P. R. China
Received Date: 06 September 2011
Available Online: 29 December 2011
Fund Project:
国家自然科学基金(20906081)

浙江省自然科学基金(R4110345)资助项目

Abstract: Density functional theory (DFT) calculations were used to investigate the structural and electronic properties of V-, Cr-, Pd-, Pt-, and Au-doped titania nanotube arrays (TNTAs) where Ti was replaced by dopants. The adsorption of CO and the formation of CO₂ on these various nanotube arrays were also studied in detail. We found that CO physisorbed weakly inside the TNTAs and CO was oxidized by lattice oxygen to form CO₂ by the redox mechanism. This may thus be attributed to the unique confinement effect and to different metal doping. All the metal doped systems except the Cr-TNTAs showed a lower activation energy barrier than the undoped TNTAs, indicating that proper metal dopants can promote CO oxidation. The reaction on the Pd- or Au-doped TNTAs had the lowest barrier. Therefore, we found that Pd- or Au-doped TNTAs led to enhanced catalytic activity for CO oxidation at low temperatures.

Key words:

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沈阳化工大学材料科学与工程学院沈阳 110142

CO在金属掺杂TiO₂纳米管阵列中的吸附及氧化

English

CO Adsorption and Oxidation on Metal-Doped TiO₂ Nanotube Arrays

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

CCS Chemistry：颜徐州、鲍哲南：你的皮肤可能是一片SPMs

CCS Chemistry：工作高效不疲劳，只须让催化剂动起来

CCS Chemistry：静电组装导向聚合- 聚电解质纳米凝胶量化制备新策略

CCS Chemistry：金黄色葡萄球菌醛基脱氢酶是如何识别特异性底物的？

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通讯作者: 陈斌, bchen63@163.com

中国化学会秘书处

CO在金属掺杂TiO2纳米管阵列中的吸附及氧化

English

CO Adsorption and Oxidation on Metal-Doped TiO2 Nanotube Arrays

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

CCS Chemistry：颜徐州、鲍哲南： 你的皮肤可能是一片SPMs

CCS Chemistry：工作高效不疲劳，只须让催化剂动起来

CCS Chemistry：静电组装导向聚合- 聚电解质纳米凝胶量化制备新策略

CCS Chemistry：金黄色葡萄球菌醛基脱氢酶是如何识别特异性底物的？

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