A predictive, ab initio design of enhanced plasmonic photocatalysts

等离子体催化是利用光吸收等离子体金属/半导体纳米结构进行太阳光驱动化学反应的一种很有前途的平台。然而，它的外部量子效率很低。本项目的目的是利用最先进的从头计算方法，合理地设计一种高效的等离子体光催化剂。该项目预计将对所涉及的各种原子水平的反应步骤提供见解，从而制定一套指导实验的催化剂设计原则。该项目将产生与氢气生产和温室气体减排相关的催化方面的知识，从而在很大程度上使澳大利亚和国际可再生能源部门和化学工业受益。

Plasmonic catalysis is a promising platform for sunlight-driven chemical reactions that employs optically absorptive plasmonic-metal/semiconductor nanostructures. However, it suffers from poor external quantum efficiencies. The aim of this project is to rationally design an efficient plasmonic photocatalyst utilizing state-of-the-art ab initio computations. The project is expected to provide insights on various atomic-level reaction steps involved and consequently develop a set of catalyst design principles to guide experiments. The project will largely benefit Australia’s and international renewable energy sector and chemical industries by generating knowledge in catalysis relevant for hydrogen production and greenhouse gas reduction.