材料科学与工程学报2017，Vol.35Issue(4)：631-635,5.DOI:10.14136/j.cnki.issn 1673-2812.2017.04.023
从头算法研究HEDP中质子传导机理
Ab initio Study for the Mechanism of Proton Transfer in HEDP
摘要
Abstract
The proton conduction in HEDP (1-Hydroxyethylidene-1,1-diphosphonicacid) was studied using ab initio.The structure of HEDP was optimized by STO-3G,3-21G,6-31G,6-31G*,6-31G**,and the 6-31G was chosen as the optimal group.The singlet state of HEDP was achieved by optimizing the structure.The doublet state of HEDP was obtained by the association of H+ and P=O,P-O,P-O.Furthermore,the binding energies between H+ and three kinds of oxygen atom derived from the above environments have been discussed.The results show that when H+ is combined with oxygen atom in C-O,many hydrogen atoms are activated with high energy and easily break away from the system,which is advantageous to proton conduction.关键词
从头算法/氢键/质子传递/HEDP/膦酸Key words
Ab initio/hydrogen bond/proton transfer/HEDP/Phosphonic acid分类
数理科学引用本文复制引用
张鹏凡,沈春晖,刘超..从头算法研究HEDP中质子传导机理[J].材料科学与工程学报,2017,35(4):631-635,5.基金项目
国家自然科学基金资助项目(21076167) （21076167）
国家自然科学基金资助项目(21276202) （21276202）
