|本期目录/Table of Contents|

[1]杨 涛,曹 蕃,刘利军,等. 掺杂 Ce/Zr 对 γ-Al2O3(110)表面的影响[J].燃烧科学与技术,2017,(06):542-546.[doi:DOI 10.11715/rskxjs.R201704066]
 Yang Tao,Cao Fan,Liu Lijun,et al. Impact of Ce/Zr Doping on γ-Al2O3(110)Surface[J].Journal of Combustion Science and Technology,2017,(06):542-546.[doi:DOI 10.11715/rskxjs.R201704066]
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 掺杂 Ce/Zr 对 γ-Al2O3(110)表面的影响()
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《燃烧科学与技术》[ISSN:1006-8740/CN:12-1240/TK]

卷:
期数:
2017年06
页码:
542-546
栏目:
出版日期:
2017-12-15

文章信息/Info

Title:
 Impact of Ce/Zr Doping on γ-Al2O3(110)Surface
作者:
 杨 涛 1曹 蕃 2刘利军 2李海峰 2卿梦霞 2苏 胜 1 2胡 松 1 2汪 一 1 2向 军 1 2
 1. 华中科技大学中欧清洁与可再生能源学院,武汉 430074;
2. 华中科技大学煤燃烧国家重点实验室,武汉 430074
Author(s):
 Yang Tao1Cao Fan2Liu Lijun2Li Haifeng2Qing Mengxia2Su Sheng1 2Hu Song1 2Wang Yi1 2Xiang Jun1 2
 1. China-EU Institute for Clean and Renewable Energy,Huazhong University of Science and Technology,
Wuhan 430074,China;2.State Key Laboratory of Coal Combustion,
Huazhong University of Science and Technology,Wuhan 430074,China
关键词:
 密度泛函理论(DFT)选择性催化还原催化剂γ-Al2O3CeZr
Keywords:
 density functional theory(DFT)selective catalytic reduction(SCR)catalystγ-Al2O3CeZr
分类号:
O641
DOI:
DOI 10.11715/rskxjs.R201704066
文献标志码:
A
摘要:
 采用密度泛函理论(DFT)计算了掺杂 Ce/Zr 时 γ-Al2O3(110)表面能量的变化,探讨了其对 γ-Al2O3(110)
表面的影响.结果表明,掺杂 Ce/Zr 有利于γ-Al2O3(110)表面氧空穴位的形成,从而促进氧分子的吸附和分解,
增加表面活性氧数量.掺杂 Ce 可促进γ-Al2O3(110)表面对 NO 的吸附,但不利于对 NH3 的吸附.掺杂 Zr 可促进
γ-Al2O3(110)表面对 NO 和 NH3 的吸附
Abstract:
 Density functional theory(DTF)was applied to compute the energy change of γ-Al2O3(110)surface
when Ce/Zr was doped.Discussion was performed based on theory calculation.The results show that Ce/Zr doping
is beneficial to the formation of oxygen vacancy on γ-Al2O3(110)surface,thus enhancing the adsorption and decomposition of oxygen molecules.Ce doping can promote the adsorption of NO and prohibit the adsorption of
NH3.Zr doping,however,is able to facilitate the adsorption of NO and NH3 simultaneously.

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备注/Memo

备注/Memo:
 收稿日期:2017-04-28.
基金项目:国家自然科学基金资助项目(51576086;51576081;51306046);湖北省自然科学基金资助项目(2015CFB191).
作者简介:杨 涛(1991— ),男,硕士研究生,yangtaohust@126.com.
通讯作者:向 军,男,博士,教授,xiangjun@hust.edu.cn.
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