The UK Catalysis Hub - 'Science': 1 - Optimising, predicting and designing new Catalysts

催化是化学工业的核心科学领域-这是英国整体经济的一个非常成功和重要的部分，近年来英国的产量每年超过500亿英镑，在世界上排名第七。面对世界范围内的巨大竞争，这一地位得以保持。英国要保持其领先地位，就必须保持研究创新，为了实现这一目标，英国催化中心于2013年成立;在过去的四年里，它成功地将40多个大学团体聚集在一起，在当代科学的这一关键领域开展创新和合作研究项目。该中心的成功可归功于其包容和开放的精神，自2013年成立以来，许多团体加入了其网络;其对合作的高度重视;以及其位于哈维尔校园的物理中心，该中心靠近钻石同步加速器、ISIS中子源和中央激光设施，该中心在催化科学方面的成功开发是该中心近期科学的一个主要特点。催化中心的下一阶段将在这一成功的基础上，同时保留当前中心的主要特征和结构将在国内和国际上推广其方案。未来的中心结构将包括一个核心计划，该计划将协调中心的科学主题，在下一阶段的初始阶段将包括：-优化，预测和设计新的催化剂-水-能源关系-循环经济和可持续制造的催化-生物催化和生物转化。本项目涉及这些主题中的第一个，其总体目标是发展对催化的基本机械理解，从而优化现有的催化系统并开发新的催化系统。正如该中心目前的“设计”主题一样，该项目将取得成功，重点是使用中子、同步加速器和激光中心设施，以及协调使用计算和实验。该项目将包括以下主要工作包：-使用同步加速器的催化的未来发展; -催化中中子散射的新应用; -使用激光的催化的未来发展; -催化的新领域和机会; -通过级联过程整合催化; -催化科学建模; -改变催化设计的哲学。该项目将与中心的其他科学项目密切互动。中心的结构本质上是多学科的，包括工程和科学学科的广泛投入，以及不同主题之间的强烈互动和交叉。专题结构将使中心能够涵盖当前催化科学的主要领域

Catalysis is a core area of science that lies at the heart of the chemicals industry - an immensely successful and important part of the overall UK economy, where in recent years the UK output has totalled over £50B annually and is ranked 7th in the world. This position is being maintained in the face of immense competition worldwide. For the UK to sustain its leading position it is essential that innovation in research is maintained, to achieve which the UK Catalysis Hub was established in 2013; and has succeeded over the last four years in bringing together over 40 university groups for innovative and collaborative research programmes in this key area of contemporary science. The success of the Hub can be attributed to its inclusive and open ethos which has resulted in many groups joining its network since its foundation in 2013; to its strong emphasis on collaboration; and to its physical hub on the Harwell campus in close proximity to the Diamond synchrotron, ISIS neutron source and Central Laser Facility, whose successful exploitation for catalytic science has been a major feature of the recent science of the Hub.The next phase of the Catalysis Hub will build on this success and while retaining the key features and structure of the current hub will extend its programmes both nationally and internationally. The future hub structure will comprise a core programme which will coordinate the scientific themes of the Hub, which in the initial stages of the next phase will comprise:- Optimising, predicting and designing new catalysts - - Water - energy nexus- Catalysis for the Circular Economy and Sustainable Manufacturing- Biocatalysis and bio-transformations. The present project concerns the first of these themes whose overall aim is to develop a fundamental mechanistic understanding of catalysis thereby leading to the optimisation of existing and development of new catalytic systems. As in the current "Design" theme of the hub, which this project will succeed, there is a strong emphasis on the use of neutron, synchrotron and laser central facilities and on the concerted use of computation with experiment. The project will comprise the following main work packages: - Future developments in catalysis using synchrotrons; - Novel applications of neutron scattering in catalysis; - Future developments in catalysis using lasers; - New areas and opportunities for catalysis; - integrating catalysis through cascade processes; - Modelling in catalytic science; - Changing the philosophy of catalysis design. The project will interact strongly with the other hub science projects.The Hub structure is intrinsically multidisciplinary including extensive input from engineering as well as science disciplines and with strong interaction and cross-fertilisation between the different themes. The thematic structure will allow the Hub to cover the major areas of current catalytic science