FOX-7在Al_2Cu(110)表面上的吸附行为研究

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• 英文论文题名：A DFT study of FOX-7 adsorption on Al2Cu(110) surface
• 论文作者：张驰 ; 张婷 ; 赵旭芳 ; 马海霞
• 英文论文作者：Chi Zhang ; Ting Zhang ; Xufang Zhao ; Haixia Ma ; School of Chemical engineering ; Northwest University
• 年：2016
• 作者机构：西北大学;
• 论文关键词：密度泛函理论 ; FOX-7 ; Al2Cu(110)表面 ; 吸附位点 ; 机理 ; 吸附
• 会议召开时间：2016-07-01
• 会议录名称：中国化学会第30届学术年会摘要集-第四十分会：纳米体系理论与模拟
• 语种：中文
• 分类号：O647.3
• 学会代码：ZGHY
• 会议名称：中国化学会第30届学术年会-第四十分会 ; 纳米体系理论与模拟
• 会议地点：中国辽宁大连
• 主办单位：中国化学会
• 学会名称：中国化学会
• 页数：1
• 文件大小：345k
• 原文格式：D
• 会议级别：全国

摘要

运用广义梯度密度泛函理论(GGA)中的Perdew-Burke-Ernzerh(PBE)方法,在双数值极化函数基组DNP下,研究了FOX-7在Al_2Cu(110)晶面上的表面吸附。对吸附的几何构型和吸附能进行了研究,对FOX-7在Al_2Cu(110)晶面上发生吸附前后的分波态密度和电子结构进行了计算,运用搜索过渡态理论来确定FOX-7分子同表面发生相互作用时反应路径的活化能及FOX-7分子的分解原理。结果表明FOX-7分子吸附在Al_2Cu(110)表面上时分解方式有三种,对于C=C键垂直于表面,硝基向下,且-NO_2中的O原子在Cu顶位(top)的吸附构型,吸附为解离吸附,吸附能最大—为-1167.663k J/mol。FOX-7同Al_2Cu(110)晶面发生相互作用时,伴随着明显的电子转移,结合PDOS分析,说明FOX-7的分解产物与Al_2Cu(110)表面上层的Al原子、Cu原子间发生强的相互作用。
Density functional theory calculation were employed to reveal the FOX-7 adsorption mechanism on Al_2Cu(110) surface. The adsorption energies and possible adsorption sites and orientations were investigated. To better understand the adsorption interaction, the partial density of states(PDOS) and electronic structural of before and after adsorption were compared. In addition, the activation energy of the reaction path and the decomposition mechanism of FOX-7 molecule were determined by the transition-state theory. The results manifested that there are three decomposition ways when FOX-7 adsorption on Al_2Cu(110) surface. The adsorption configuration, when C=C bond of FOX-7 was perpendicular to the slab and O atom of nitro was on the Cu top site, is the dissociation adsorption with the maximum adsorption energy-1167.663 k J/mol. PDOS analysis indicates that the decomposition products of FOX-7 have strong interaction with supernatant Al atom and Cu atom.

引文

[1]刘小娣,杨毅,李凤生.功能材料,2006,37,1335
    [2]Chen Z.X.,Xiao J.M.,Xiao H.M.,et al.J.Phys.Chem.A,1999,103,8062