Small and abundant molecules as building blocks for value added chemicals from fundamental principles to catalyst design

该项目的目的是开发和应用计算方法来设计富含金属的催化剂，用于将二氧化碳和甲烷等气相分子转化为增值化学品。具体目标将是：(1)制定预测杂化金属簇/金属氧化物催化剂界面结构的协议；(2)产生即时机器学习作用力，以准确描述催化剂、底物及其相互作用的结构；(3)研究控制二氧化碳催化转化为两碳产品的基本步骤。

The aim of this project is to develop and apply computational methods for the design earth abundant metals-based catalysts for the conversion of gas-phase molecules such as CO2 and CH4 to value added chemicals. The specific objectives will be to: (i) develop protocols to predict the structure of hybrid metal clusters / metal oxide catalysts interfaces; (ii) Generation of on-the-fly machine learning forcefields to accurately describe the structure of catalysts, substrates and their interaction; (iii) Investigating the elementary steps controlling the catalytic conversion of CO2 conversions to two-carbon products.