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[1]刘 亮,等.CaO 基CO2吸附剂掺杂/负载活性组分的第一性原理[J].燃烧科学与技术,2017,(05):412-417.[doi:10.11715/rskxjs.R201704006]
 Liu Liang,Hong Dikun,et al.Promoted CaO-Based CO2 Sorbents by First-PrinciplesCalculations[J].Journal of Combustion Science and Technology,2017,(05):412-417.[doi:10.11715/rskxjs.R201704006]
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CaO 基CO2吸附剂掺杂/负载活性组分的第一性原理()
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《燃烧科学与技术》[ISSN:1006-8740/CN:12-1240/TK]

卷:
期数:
2017年05
页码:
412-417
栏目:
出版日期:
2017-10-15

文章信息/Info

Title:
Promoted CaO-Based CO2 Sorbents by First-Principles Calculations
作者:
刘 亮1 2洪迪昆1 2冯于川1 2郭 欣1 2
1. 华中科技大学煤燃烧国家重点实验室,武汉 430074;2. 华中科技大学能源与动力工程学院,武汉 430074
Author(s):
Liu Liang1 2Hong Dikun 1 2Feng Yuchuan1 2Guo Xin1 2
1.State Key Laboratory of Coal Combustion,Huazhong University of Science and Technology, Wuhan 430074,China;2.School of Energy and Power Engineering,Huazhong University of Science and Technology,Wuhan 430074,China
关键词:
CaO密度泛函理论碳酸化CO2捕集
Keywords:
CaOdensity functional theorycarbonationCO2 capture
分类号:
TK448.21
DOI:
10.11715/rskxjs.R201704006
文献标志码:
A
摘要:
采用第一性原理方法研究了CO2在CaO(100)洁净表面以及在该表面负载9 种碱金属及碱土金属活性组 分后的吸附情况.结果表明CaO(100)表面的氧顶位为最稳定的CO2吸附位点,并通过CO2中的C 与CaO 中的 O 成键形成CO3 2-.CaO(100)表面负载活性组分后,其表面结构发生了变化,表面与活性组分之间发生了电荷转 移,从而使得负载活性组分的CaO 表面对CO2的吸附作用均有所增强.其中,Na、K、Rb、Cs 由于具有较强的 电正性,对氧化钙表面CO2吸附的促进作用较为强烈,因而在实际的应用中通过负载电正性较强的活性组分可能 会对CaO 的碳酸化性能有所增强.
Abstract:
First-principles calculations were conducted to study the adsorption of CO2 on the CaO(100)perfect surface and promoted surfaces by alkali and alkaline-earth metals.The results show that CO2 tends to be adsorbed on O-top site to form the most stable configuration and the carbonate-like 2 3 CO - is formed through the bondage of atom C in CO2 and atom O in CaO.For each promoted surface,electron transfer proceeded between surface and promoters,which can enhance the interaction between CO2 and the surface.Based on the adsorption ability of CO2 on the promoted CaO surface,Na,K,Rb and Cs were identified as adequate promoters among the nine metals due to their high electro-positivity.In the actual application of CaO based sorbents for CO2 capture,the carbonation performance of sorbents could be enhanced by doping promoters with high electro-positivity.

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备注/Memo

备注/Memo:
收稿日期:2017-03-10. 基金项目:国家自然科学基金资助项目(51576085). 作者简介:刘 亮(1985— ),男,博士研究生,llenergy@hust.edu.cn. 通讯作者:郭 欣,女,博士,教授,guoxin@mail.hust.edu.cn.
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