The development of density functional theory based modeling tools and their application to catalysis

基于密度泛函理论的建模工具的开发及其在催化中的应用

• 批准号: 1562-2008
• 负责人: Ziegler, Tom
• 金额: $ 8.45万
• 依托单位: University of Calgary
• 依托单位国家: 加拿大
• 项目类别: Discovery Grants Program - Individual
• 财政年份: 2012
• 资助国家: 加拿大
• 起止时间: 2012-01-01 至 2013-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=513050
• 关键词: development; density; functional; theory; based

Catalysis is the gentle art of triggering desirable chemical reactions without forceful means such as high pressures or excessive heat. Its practical use has changed the world around us by facilitating the production of an ever increasing variety of synthetic materials. Other catalysts are employed by nature to convert nitrogen, oxygen and carbon dioxide from the atmosphere into chemicals vital to the eco-system of our planet.

催化作用是一种温和的艺术，无需高压或过热等强力手段即可触发理想的化学反应。它的实际应用促进了越来越多的合成材料的生产，从而改变了我们周围的世界。大自然还利用其他催化剂将大气中的氮、氧和二氧化碳转化为对地球生态系统至关重要的化学物质。