【摘 要】
：
A density functional theory(DFT)method was used to study the adsorption of Hg0 on activated carbon supported Pdn(n
【机 构】
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CollegeofChemistryandChemicalEngineering,TaiyuanUniversityofTechnology,Taiyuan030024,Shanxi,PRChinaK
【出 处】
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第九届国际分子模拟与信息技术应用学术会议(ICMS&I2018)
论文部分内容阅读
A density functional theory(DFT)method was used to study the adsorption of Hg0 on activated carbon supported Pdn(n <38)clusters,the size and Cu modulation of Pd clusters were investigated.The adsorption energies of Hg0 on Pdn/AC(n = 4,6,8,13,19,23)show that the strongest adsorption strength is on the Pd13/AC.AC can prevent Pd clustering to a bulk and disperse cluster on the surface by comparing the interaction energy of Pdn cluster on AC with the binding energy per atom of corresponding Pdn cluster.Furthermore,some of Pd atoms in Pd13 cluster were substituted by Cu atoms to improve the adsorption of Hg0 and reduce the dosage of Pd.CuPd12,Cu2Pd11 and Cu6Pd7 are the most stable bimetallic clusters.In addition,the adsorption of Hg0 shows that Cu2Pd11/AC is the most effective adsorbent for Hg0.
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