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  5. Theoretical study of Defect effect on Mercury Species Adsorption by KClCaO Sorbents

Theoretical study of Defect effect on Mercury Species Adsorption by KClCaO Sorbents

来源 :2016年理论与高性能计算化学国际会议(International Conference on Theoretical | 被引量 : 0次 | 上传用户：yuany06
【摘 要】
：
　　Potassium chloride(KCl)and Calcium oxide(CaO)are the important absorbents as well as catalytic materials,which have been widely applied into gaseous mercury
【作 者】
：
Chun Zhu Hongjian Tang Yufeng Duan Chunfeng Li 
【机 构】
：
KeyLaboratoryofEnergyThermalConversionandControlofMinistryofEducation,SchoolofEnergyandEnvironment,S
【出 处】
：
2016年理论与高性能计算化学国际会议(International Conference on Theoretical
【发表日期】
：
2016年1期
【关键词】
：
Mercury species adsorption KCl/CaO sorbent DFT Anion vacancy Low-coordinated sit 
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论文部分内容阅读
　　Potassium chloride(KCl)and Calcium oxide(CaO)are the important absorbents as well as catalytic materials,which have been widely applied into gaseous mercury measurement and removal [1-2].In this research,a novel mercury sorbent composited by KCl and CaO was developed for gaseous oxidized mercury selective adsorption.Density functional theory(DFT)methods within generalized-gradient approximation(GGA)and ultrasoft pseudopotentials were used to investigate Hg0 and HgCl2 adsorption on this novel KCl/CaO sorbents(KCS).
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