高岭土结构及其对甲醛吸附的理论研究
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- 英文论文题名：Theoretical study on the structure and adsorption to formaldehyde for kaolinite
- 论文作者：李婷婷 ; 刘子忠 ; 王爱博 ; 刘雪云
- 英文论文作者：Tingting Li ; Zizhong Liu ; Aibo Wang ; Xueyun Liu ; Chemistry and Environmental College ; Inner Mongolia Normal University
- 年：2016
- 作者机构：内蒙古师范大学化学与环境科学学院;
- 论文关键词：甲醛 ; 高岭土 ; 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-第三十二分会： 多孔功能材料
- 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-第三十二分会 ; 多孔功能材料
- 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：369k
- 原文格式：D
- 会议级别：全国
摘要
消除甲醛的方法以吸附技术最为普遍。高岭土作为一种来源丰富的吸附剂,已被应用于有害气体的消除之中。实验表明高岭土的吸附稳定性与其类型、结构、吸附位点有关~[1],而在实验中对高岭土的掺杂改性研究的实质也是通过改变其中的一种或多种因素来影响其吸附能力。实验上虽已取得一些成果,但具体的结构和性质的变化尚不清楚。为了寻找到新的消除甲醛的材料,本实验以高岭土及金属离子掺杂高岭土为研究对象,理论上探索高岭土及改性高岭土的结构和性质,并进一步探索其对甲醛吸附的结构及性质影响,从理论上探索其对甲醛消除的可能性。本文采用密度泛函理论,利用Gaussian09程序计算Al_6Si_6O_(36)H_(24)(Fig1)吸附甲醛的单分子结构,用Materials Studio中的DmOl3程序计算高岭土和改性后(001)和(00-1)面吸附甲醛的(2×2×1)超晶包结构(Fig2),探索单分子、超晶包面上高岭土改性前后结构性质的变化,以及甲醛分子在Al-O面、Si-O面上、层间吸附及改性前后吸附结构及性质的变化,确定甲醛最佳吸附方式和吸附位。研究发现HCHO与(001)面上每个-OH的吸附方式有三种:与所在平面分别成180o、90o、0o;在(00-1)面与O成180o和90o两种吸附方式,其它研究正在进行之中。
Adsorption is one of the most popular methods for the removal of formaldehyde gas.As a nature adsorbent,Kaolinite is widely used to remove industrial organic gas.It was found that the stability of adsorption in kaolinite relate to itself type,structure and adsorbed position factors.A lot of experiment techniques have been studied the adsorption on the kaolinite,however,the change of structure and properties dropped in metal cations cannot fully be explained.To calculate the detailed information,the geometries of the Al_6Si_6O_(36)H_(24),(2×2×1) super cell and the super cell dropped in metal cations as well as all the geometries adsorbed formaldehyde were optimized by Density Function Theory(DFT) methods in Gaussian09 and DMol3,respectively.
Adsorption is one of the most popular methods for the removal of formaldehyde gas.As a nature adsorbent,Kaolinite is widely used to remove industrial organic gas.It was found that the stability of adsorption in kaolinite relate to itself type,structure and adsorbed position factors.A lot of experiment techniques have been studied the adsorption on the kaolinite,however,the change of structure and properties dropped in metal cations cannot fully be explained.To calculate the detailed information,the geometries of the Al_6Si_6O_(36)H_(24),(2×2×1) super cell and the super cell dropped in metal cations as well as all the geometries adsorbed formaldehyde were optimized by Density Function Theory(DFT) methods in Gaussian09 and DMol3,respectively.
引文
[]Zhang.C;Qi,Y.H;Qian.P;Zhong,M.J;Wang.L.Computational and Theoretical Chemistry.2014,1046:10-19.