High-Throughput Computational Studies in Catalysis and Materials Research, and Their Impact on Rational Design
High-Throughput Computational Studies in Catalysis and Materials Research, and Their Impact on Rational Design
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DOI：
10.1142/9789811204555_0001
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发表时间：
2019-02
期刊：
影响因子：
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通讯作者：
M. A. F. Afzal;J. Hachmann
中科院分区：
文献类型：
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作者：
M. A. F. Afzal;J. Hachmann
在 21 世纪，许多技术领域已经变得依赖于过程自动化的进步。我们看到成功实施高水平自动化的领域和行业取得了巨大的增长。例如，在药物发现方面，它减轻了原本极其复杂和乏味的过程，并导致了几种新药的开发。在过去的十年中，这些自动化技术已开始在化学和材料领域得到应用，其目标是探索化学空间并追求发现和设计用于各种应用的新型化合物。新材料对工业和经济发展的影响刺激了材料界的巨大研究努力，自动化以及计算和数据科学工具加速和简化了发现过程。特别是，虚拟高通量筛选（HTPS）现已成为一种主流技术，用于寻找具有适合特定应用的特性的材料。其效率加上开源代码和大量计算资源的可用性不断增加，使其成为材料研究中强大且有吸引力的工具。在此，我们将回顾近期备受瞩目的新材料和催化剂 HTPS 项目。在催化剂方面，我们重点关注氧还原反应、析氧反应、析氢反应和二氧化碳还原反应的高温PS研究。而对于其他材料应用，我们重点关注光伏、气体分离、高折射率材料和 OLED 的 HTPS 研究。
In the 21st century, many technology fields have become reliant on advancements in process automation. We have seen dramatic growth in areas and industries that have successfully implemented a high level of automation. In drug discovery, for example, it has alleviated an otherwise extremely complex and tedious process and has resulted in the development of several new drugs. Over the last decade, these automation techniques have begun being adapted in the chemical and materials community as well with the goal of exploring chemical space and pursuing the discovery and design of novel compounds for various applications. The impact of new materials on industrial and economic development has been stimulating tremendous research efforts by the materials community, and embracing automation as well as tools from computational and data science have led to acceleration and streamlining of the discovery process. In particular, virtual high-throughput screening (HTPS) is now becoming a mainstream technique to search for materials with properties that are tailored for specific applications. Its efficiency combined with the increasing availability of open-source codes and large computational resources makes it a powerful and attractive tool in materials research. Herein, we will review a selection of recent, high-profile HTPS projects for new materials and catalysts. In the case of catalysts, we focus on the HTPS studies for oxygen reduction reaction, oxygen evolution reaction, hydrogen evolution reaction, and carbon dioxide reduction reaction. Whereas, for other materials applications, we emphasize on the HTPS studies for photovoltaics, gas separation, high-refractive-index materials, and OLEDs.