【摘 要】
：
A density functional theory(DFT)method was used to study the adsorption of Hg0 on activated carbon supported Pdn(n
【机 构】
：
College of Chemistry and Chemical Engineering,Taiyuan University of Technology,Taiyuan 030024,Shanxi
【出 处】
：
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.
其他文献
The signal transducer and activator of transcription 3 is a constitutively activated oncogenic protein in various human tumors and represents a valid target
The human fibroblast growth factor-2(FGF-2)is a key factor in promoting tumor lymphangiogensis and angiogenesis.Disulfide-stabilized diabody(ds-Diabody)agai
B-Raf kinase is a vital intermedium in the mitogen-activated protein kinase(MAPK)signaling pathway,which transforms extracellular signals into cellular mech
A series of new 1-phenylsulfonyl-2-(1-methylindol-3-yl)-benzimidazole derivatives were designed,synthesized and evaluated as potential inhibitors of tubulin
Alzheimer's disease(AD)is a neurodegenerative disorder.Substrate-specific Acetylcholinesterase(AChE)plays a vital role in the AD treatment.Flavonoids with A
Nicotinic acetylcholine receptors(nAChR)are ligand-gated ion channels that are involved in fast synaptic transmission and mediated physiological activities
α-Ti合金在航空航天领域有着十分广泛的应用.本文应用平面波赝势方法结合SQS超原胞模型以及EMTO结合相干近似(CPA)计算了α-Ti合金的广义层错能.纯钛的广义层错能计算结果显
在自研发粘结炸药PBX材料粗粒化力场的基础上,使用大尺度分子动力学开源程序LAMMPS和多尺度材料模拟软件Materials Studio,自主开发功能模块和专用接口程序实现了PBX材料