Integrated Computational Solutions for Catalysis

该平台赠款的目的是启动一项新的催化建模协议，其中与合成和生长有关的不同组成部分;晶体、表面和活性部位结构;反应性和失活;被充分整合，以实现对分子一级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人在催化科学和表面化学方面的联合计划;在过去五年中，在EPSRC的支持下，计算材料科学的关键领域得到了强劲发展。其次，平台赠款将用于促进我们的计划在EPSRC战略优先的新方向上的发展，以及对英国经济和社会的高潜在影响。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eScience技术的工作，最近是表面和催化科学。他们有联合出版物和联合研究赠款，并共同监督了一些博士生和博士后研究员。最近，他们与伦敦大学学院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。申请人的团队坚定地嵌入在大型UCL材料建模社区，并与UCL和英国及国外其他地方的行业和实验团体有很强的互动。平台赠款以人为本，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行，从而促进其不同组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的团队目前具有非常高的知名度的领域（催化，表面科学和反应性）采取一致的战略方法;其次，使我们能够在响应EPSRC优先主题的新方向上发展，并具有高影响力的潜力，例如。第三，促进长期国际合作。由赠款资助的工作人员将被分配到专题和项目，而不是个人调查员，从而增强平台支持的战略性质。平台赠款的灵活性将用于任命一批关键人员，以开展最能利用其特殊技能的研究，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，并采取更广泛的研究问题超越个别项目。此外，平台方案将通过鼓励研究独立性和启动科学合作，努力加强项目开发和评估人的专业发展，为申请竞争性讲师/研究金或行业职位做准备。总之，平台赠款将使我们能够灵活地（i）将我们的团队聚集到“总催化”的综合预测计算研究计划中;（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募有前途的研究人员;（iv）在获得相关项目资助期间留住具有独特专业知识的关键工作人员;（v）在单个项目结束后继续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.