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

催化是科学的核心领域，是化学工业的核心，是整个英国经济的一个非常成功和重要的组成部分，近年来英国的年产量总计超过500亿英镑，在世界上排名第七。面对世界范围内的激烈竞争，这一地位得以保持。对于英国来说，保持其领先地位至关重要的是保持研究创新，为此英国于2013年成立了英国催化中心；在过去的四年中，它成功地汇集了40多个大学小组，在当代科学的这一关键领域开展创新和合作研究项目。该中心的成功可归因于其包容和开放的精神，自2013年成立以来，许多团体加入了该网络；对合作的高度重视；以及位于哈维尔校区的物理中心，靠近钻石同步加速器、ISIS中子源和中央激光设施，其在催化科学方面的成功开发是该中心最近科学的一个主要特点。催化中心的下一阶段将以这一成功为基础，在保留当前中心的主要特征和结构的同时，将在国内和国际上扩展其项目。未来的中心结构将包括一个核心项目，该项目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-能源联系-循环经济和可持续制造的催化剂-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制理解，从而导致现有和开发新的催化系统的优化。正如本项目将取得成功的枢纽当前的“设计”主题一样，重点强调中子、同步加速器和激光中心设施的使用以及计算与实验的协调使用。该项目将包括以下主要工作包：-利用同步加速器催化的未来发展；-中子散射在催化中的新应用；-利用激光催化的未来发展；-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；-改变催化设计的理念。该项目将与其他中心科学项目密切互动。中心结构本质上是多学科的，包括工程和科学学科的广泛投入，不同主题之间有很强的互动和交叉施肥。专题结构将使中心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