密度泛函理论在层状双金属氢氧化物结构性能优化中的应用研究进展  

Application of Density Functional Theory in Structure and Performance Optimization of LDH:A Review

作　　者：文成[1] 田玉琬[1] 王贵[1] 胡杰珍[1] 莫湾湾 Wen Cheng;Tian Yuwan;Wang Gui;Hu Jiezhen;Mo Wanwan(Guangdong Marine Equipment and Manufacturing Engineering Technology Research Center,Guangdong Ocean University,Zhanjiang 524088,China)

机构地区：[1]广东海洋大学广东省海洋装备及制造工程技术研究中心,广东湛江524088

出　　处：《广东化工》2020年第10期55-59,共5页Guangdong Chemical Industry

基　　金：国家自然科学基金No.51801033。

摘　　要：层状双金属氢氧化物类材料因其比表面积大、阴离子兼容度广,而在诸多领域具有广泛的应用。本领域研究目前面临的挑战之一是针对特定的应用环境来定向优化层状双金属氢氧化物的结构和性能,其中的瓶颈问题在于其微观结构和宏观性能的本质关系尚不明确,基于密度泛函理论的从头算方法是有效的解决方案。本文主要总结了近五年来密度泛函理论在层状双金属氢氧化物结构、性能研究中的应用进展:(1)目前模拟计算多用于研究层状双金属氢氧化物的几何构型、层间空间、电子结构等微纳观特征及稳定时的热力学性质;(2)目前模拟计算结果多用于提供与宏观实验规律相统一的微纳观机理解释;(3)建立层状双金属氢氧化物微观结构和宏观性能的本质关系,仍需大量、系统的模拟数据和实验数据支撑;(4)模拟计算结合先进的现代物理检测技术,有望实现基于理论导向的结构设计和性能优化。Layered double hydroxides(LDHs)have been widely used in many fields due to their large specific surface area and wide anion compatibility.One challenge in the LDHs research is to optimize there structure and performance based on a given application condition,in which the essential correlation between the micro-structure and macro-performance is the chokepoiont.The ab initio method based on density functional theory is an effective solution strategy.This study mainly reviews the application progress of density functional theory in the structure and property research of LDHs in the past five years,and the summary results show that:(1)Theoretical calculation is mostly used to study the micro/nano scale characteristic such as geometric configuration and electronic structure,and the thermodynamic properties;(2)Theoretical calculation provides the micro/nano scale mechanism analysis which is in agreement with the macro experimental behaviors;(3)There is still need for a large number of systematic simulation and experimental data to establish the essential correlation between the micro-structure and macro-property of LDHs;(4)Combined with advanced modern physical detection technology,simulation calculation is expected to achieve a theory-based structure design and performance optimization.

关 键 词：密度泛函理论 水滑石类材料 微观结构 宏观性能 本质关系 

分 类 号：O641[理学—物理化学]