First Principles Catalyst Design Towards an Environmentally Clean and Energy Efficient Future

该提案将通过第一性原理计算探索新型催化材料，这些材料对于氢生产和燃料电池性能的进步至关重要，作为一种可行的清洁能源。前沿科学中的理论和计算不仅在理解和指导实验方面，而且在预测新的（潜在的）结构和过程方面发挥着至关重要的作用。这一项目将涉及与主要国际专家的合作，从而加强澳大利亚的知识基础和研究能力。这项工作将提高澳大利亚领导的研究的知名度，并更深入地融入全球研究计划。

This Proposal will explore through first-principles calculations novel catalytic materials critical for the advancement of hydrogen production and fuel-cell performance, as a viable clean energy source. Theory and computation in forefront sciences plays a crucial role not only in understanding and guiding experiment, but in prediciting new (potential) structures and processes. This project will involve collaboration with leading international experts, thus enhancing Australias knowledge base and research capacity. This work will raise the profile of Australian-lead research, and afford a deeper integration into global reseach programs.