|本期目录/Table of Contents|

[1]桂进发,张永亮,赵海波. CuO与负载间相互作用的密度泛函理论[J].燃烧科学与技术,2017,(02):173-179.[doi:DOI 10.11715/rskxjs.R201605011]
 Gui Jinfa,Zhang Yongliang,Zhao Haibo. Density Functional Theory Calculation for CuO-Support Interactionsin Cu-Based Oxygen Carriers[J].Journal of Combustion Science and Technology,2017,(02):173-179.[doi:DOI 10.11715/rskxjs.R201605011]
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 CuO与负载间相互作用的密度泛函理论()
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《燃烧科学与技术》[ISSN:1006-8740/CN:12-1240/TK]

卷:
期数:
2017年02
页码:
173-179
栏目:
出版日期:
2017-04-15

文章信息/Info

Title:
 Density Functional Theory Calculation for CuO-Support Interactions
in Cu-Based Oxygen Carriers
作者:
 桂进发张永亮赵海波
 华中科技大学煤燃烧国家重点实验室,武汉 430074
Author(s):
 Gui JinfaZhang YongliangZhao Haibo
 State Key Laboratory of Coal Combustion,Huazhong University of Science and Technology,Wuhan 430074,China
关键词:
 化学链氧解耦燃烧铜基氧载体密度泛函理论抗烧结性
Keywords:
 chemical looping with oxygen uncouplingCu-based oxygen carriersdensity functional theorysintering resistance
分类号:
TK16
DOI:
DOI 10.11715/rskxjs.R201605011
文献标志码:
A
摘要:
 通过密度泛函理论(DFT)模拟了不同负载对Cu 基氧载体反应性能和抗烧结性能的影响.首先通过DFT
模拟计算得出了CuO 纳米团簇在4 种不同负载(TiO2、ZrO2、CuAl2O4 和MgAl2O4)上的吸附能分别为-
2.96,eV、-5.14,eV、-4.25,eV 和-5.42,eV,其中TiO2 的吸附能最低,不利于氧载体颗粒的抗烧结性,但CuO
在ZrO2、CuAl2O4和MgAl2O4上的高吸附能有助于抑制氧载体的烧结.通过计算不同负载下团簇释氧过程的能量
势垒来比较负载对氧载体释氧性能的影响.结果表明,氧气分子从表面的脱附过程是整个释氧过程的速控步骤.不
同负载(TiO2、ZrO2、CuAl2O4和MgAl2O4)下CuO 纳米团簇总的释氧能量势垒分别为3.45,eV、3.33,eV、3.28,eV
和3.41,eV,其中负载于CuAl2O4的CuO释氧能量势垒最低,反应活性最高.
Abstract:
 Periodical density functional theory(DFT)calculations were conducted to gain an insight into the effects
of different supports(TiO2,ZrO2,CuAl2O4 and MgAl2O4)on the Cu-based oxygen carrier performance in terms
of reactivity and resistance to sintering.First,the adsorption energies of CuO nanocluster on the four supports
were calculated and they were -2.96,eV,-5.14,eV,-4.25,eV and -5.42,eV,respectively.The adsorption energy
of CuO nanocluster on TiO2 is the lowest,which is not beneficial to resistance to sintering of oxygen carrier particles.
However,the high stability of CuO nanocluster on ZrO2,CuAl2O4 and MgAl2O4 helps to suppress the tendency
towards sintering.Then,the energy barriers of oxygen release process were examined to evaluate the effect
of support on oxygen carrier decomposition reactivity.Results showed that the desorption of O2 molecular from the
particle surface was the rate-determining step for all the supported CuO oxygen carriers.The O2 desorption energy
barriers were 3.45,eV(with the support of TiO2),3.33,eV(with ZrO2),3.28,eV(with CuAl2O4)and 3.41,eV(with
MgAl2O4),respectively. Among these,CuO/CuAl2O4 shows higher reactivity due to relatively low energy barrier
order for O2 desorption.

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备注/Memo

备注/Memo:
 收稿日期:2016-05-09.
基金项目:国家自然科学基金资助项目(51522603).
作者简介:桂进发(1992— ),男,硕士研究生,hustguijinfa@163.com.
通讯作者:赵海波,男,博士,教授,klinsmannzhb@163.com.
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