杂多酸型离子液体杂化材料的第一性原理研究
First-principles study of heteropoly acid ionic liquid hybrid materials
宋悦 1李丽华 1王鹏 2吴限 1马诚1
作者信息
- 1. 辽宁石油化工大学 石油化工学院,抚顺 113000
- 2. 中国石油天然气股份有限公司广东石化分公司,揭阳 522000
- 折叠
摘要
构建了三种同系杂多酸型离子液体模型,随后用密度泛函理论分析并讨论了它们微观结构、结合能、载流子有效质量.结果表明杂多酸的取代配位原子数目会对杂化物的性质产生较大影响.在钼取代的磷钨酸中,当钼取代数目低时,杂化物载流子有效质量较低,呈较强的导电性.高钼取代数时载流子的相对质量较大,因此传输阻力增大,其导电性于低钼取代数目的杂化物.以此对所合成材料的性质进行预测与验证,为以后合成、分析这类物质提供理论依据和指导作用.
Abstract
Three isotropic heteropoly acid ionic liquid models were constructed,and their microstructures,bind-ing energies and carrier effective masses were analyzed and discussed in the framework of density functional theo-ry.The results show that the number of substituted coordination atoms of heteropoly acid has a great influence on the properties of the compound.In molybdenum-substituted phosphotungstic acid,when the number of molyb-denum-substituted phosphotungstic acid is low,the effective mass of the hybrid carrier is low and the conductiv-ity is strong.With high molybdenum substitution number,the carrier's relative mass is larger,so the transmission resistance increases,and its conductivity is better than that of the complexes with low molybdenum substitution number.This paper predicts and verifies the properties of the synthesized materials,and provides theoretical ba-sis and guidance for the synthesis and analysis of this kind of materials in the future.
关键词
第一性原理计算/密度泛函理论/载流子有效质量/杂多酸/离子液体Key words
First-principles studies/Density functional theory/Carrier effective mass calculation/Heteropolyac-id/Ionic liquid引用本文复制引用
基金项目
辽宁省自然科学基金(201602404)
辽宁科技学院启动经费(RXYJ2015001)
出版年
2024
国家科技期刊平台
NSTL
维普
万方数据