Computational approaches to selection and design of ionic materials

离子材料选择和设计的计算方法

• 批准号: DP0880072
• 负责人: Prof Ekaterina Pas (née Izgorodina)
• 金额: $ 17.23万
• 依托单位: Monash University
• 依托单位国家: 澳大利亚
• 项目类别: Discovery Projects
• 财政年份: 2008
• 资助国家: 澳大利亚
• 起止时间: 2008-03-26 至 2012-02-25
• 项目状态: 已结题
• 来源: https://dataportal.arc.gov.au/RGS/Web/Grants/DP0880072
• 关键词: Computational; approaches; selection; design; ionic

Advanced batteries, fuel cells and solar cell technologies are beginning to use ionic liquids/plastic crystals as electrolytes due to their superb stability and valuable properties. As a broad class these ionic materials have only been known for the last 10 years or so and there is much to learn about their structure and properties. The project will develop and advance quantum chemical techniques for selection and design of ionic materials with the goal of developing electrolytes for a range of applications from advanced metal batteries, solar cells to fuel cells. These applications will have impact on energy efficiency and energy conservation by enabling CO2 replacing technologies.

先进的电池、燃料电池和太阳能电池技术开始使用离子液体/塑料晶体作为电解质，因为它们具有极好的稳定性和有价值的特性。作为一个广泛的类别，这些离子材料仅在过去10年左右才被人们所知，关于它们的结构和性质还有很多东西要了解。该项目将开发和推进用于选择和设计离子材料的量子化学技术，目标是开发用于先进金属电池、太阳能电池和燃料电池等一系列应用的电解质。这些应用将通过启用CO2替代技术对能源效率和节能产生影响。