Integrated Computational Solutions for Catalysis

这一平台赠款的目的是启动一种新的催化模拟方案，其中与合成和生长有关的不同成分；晶体、表面和活性中心结构；反应性和失活；以及在分子水平上实现对催化过程的全面描述。平台资金将首先用于稳定和加强申请者在催化科学和表面化学方面的联合计划，这些领域是计算材料科学的关键领域，在EPSRC的支持下在过去五年中发展强劲。其次，平台赠款将用于促进我们的计划朝着新的方向发展，这些方向对EPSRC具有战略优先地位，对英国总体经济和社会具有很高的潜在影响。研究人员已经合作了十多年，最初是在计算矿物学领域，随后是电子科学技术，最近是表面和催化科学。他们有联合出版物和联合研究补助金，并共同指导了一些博士生和博士后研究员。最近，他们与加州大学洛杉矶分校和亚利桑那州的实验小组合作，启动了一个关于行星际空间表面过程的计算方案。申请者团队牢牢扎根于大型UCL材料建模社区，并与伦敦大学学院以及英国其他地方和海外的行业和实验团体有着密切的互动。平台赠款是以人为本的，将用于提供灵活的基础支持，以便对我们的研究计划进行战略规划。虽然将有一些相关的分主题，但该平台将作为一个整体运作，从而促进其不同构成部分和工作人员之间的最大协同作用。平台资金将首先用于在我们团队目前非常引人注目的领域(催化、表面科学和反应性)采取连贯的战略方法；其次使我们能够朝着响应EPSRC优先主题并具有高影响力的新方向发展，例如。为能源应用(固体氧化物燃料电池、储氢、光催化)和环境(生物质利用、碳捕获和转化)提供材料；第三，促进长期的国际合作。由赠款资助的工作人员将被分配到主题和项目，而不是个人调查人员，从而加强平台支持的战略性质。平台赠款的灵活性将被用来任命一批关键人员进行最大限度地利用他们的特殊技能的研究，但适用于一些专题应用领域。这种方法将鼓励PDRA作为一个团队有效地工作，并以更广泛的视角看待研究问题，而不是单个项目。此外，平台方案将通过鼓励研究独立和发起科学合作，为申请竞争性讲师职位/研究金或工业界职位做准备，从而加强PDRA的专业发展。总而言之，平台资助将使我们能够灵活地(I)将我们的团队聚集在一起，形成一个关于“总催化”的综合预测计算研究计划；(Ii)在催化科学的新的战略领域进行可行性研究；(Iii)启动海外合作并从国外招聘有前途的研究人员；(Iv)保留具有独特专业知识的主要工作人员，以获得相关项目的资助；(V)在单个项目期限之后进行接近商业实施的成功研究，以及(V)协助工作人员的职业发展。

The aim of this Platform grant is to initiate a new protocol for catalytic modelling where the different components relating to synthesis and growth; crystal, surface and active site structure; reactivity and deactivation; are fully integrated to achieve a comprehensive description of catalytic processes at the molecular level. The platform funding will be used first, to stabilise and strengthen the joint programmes of the applicants in catalytic science and surface chemistry; key areas of computational materials science that have developed strongly over the last five years with EPSRC support. Secondly, the platform grant will be used to facilitate the development of our programme in new directions of strategic priority to EPSRC and high potential impact to the UK economy and Society in general. The investigators have collaborated for more than ten years, initially in the field of computational mineralogy, followed by work on eScience technologies, and more recently in surface and catalytic science. They have joint publications and joint research grants and have co-supervised a number of doctoral students and postdoctoral research fellows. Most recently, they have initiated a computational programme on surface processes in interplanetary space, in collaboration with experimental groups in UCL and Arizona. The applicants' teams are firmly embedded in the large UCL materials modelling community and have strong interactions with industry and experimental groups within UCL and elsewhere in the UK and abroad. The Platform grant is people-centric and will be used to provide flexible, underpinning support to allow strategic planning of our research programme. Although there will be a number of related sub-themes, the platform will be run as a whole thus promoting the maximum synergy between its different components and staff. The Platform funding will be used first to allow a coherent and strategic approach in those areas where our team has currently a very high profile (catalysis, surface science and reactivity); secondly to allow us to develop in new directions which respond to EPSRC priority themes and have the potential for high impact, eg. materials for energy applications (solid oxide fuel cells, hydrogen storage, photo-catalysis) and the environment (biomass utilisation, carbon capture and conversion); and thirdly to foster long-term international collaborations.Staff funded by the grant will be assigned to themes and projects and not to individual investigators, thereby enhancing the strategic nature of the platform support. The flexibility of the Platform grant will be used to appoint a critical mass of key people to carry out research which best uses their particular skills, but applied to a number of topical applications areas. This approach will encourage the PDRAs to work effectively as a team and to take a broader view of research issues beyond individual projects. In addition, the Platform programme will seek to enhance the PDRAs' professional development by encouraging research independence and the initiation of scientific collaborations, in preparation for applications for competitive lectureships/fellowships or positions in industry. In summary, the Platform grant will allow us the flexibility to (i) draw together our team into an integrated predictive computational research programme on "Total Catalysis"; (ii) carry out feasibility studies in new and strategic areas of catalytic science; (iii) initiate overseas collaborations and recruit promising researchers from abroad; (iv) retain key staff with unique expertise between relevant project funding, (v) carry through successful research that is close to commercial implementation beyond the duration of an individual project, and (v) assist in career development of the staff.