Effects of the size and Cu modulation of Pdn (n<38) clusters on Hg0 adsorption
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.
Size effect Cu modulation Hg0 adsorption Activated carbon supported Pdn(n <38) clusters
Lixia Ling Lili Fan Xue Feng Baojun Wang Riguang Zhang
College of Chemistry and Chemical Engineering,Taiyuan University of Technology,Taiyuan 030024,Shanxi Key Laboratory of Coal Science and Technology(Taiyuan University of Technology),Ministry of Educatio
国内会议
第九届国际分子模拟与信息技术应用学术会议(ICMS&I2018)
太原
英文
261-270
2018-05-01（万方平台首次上网日期，不代表论文的发表时间）