权益分类	功能权益	普通用户	{{item.name}}会员
{{category.name}}	{{benefitItem.name}}

Integrated Computational Solutions for Catalysis

催化综合计算解决方案

基本信息

批准号：
EP/K009567/2
负责人：
Nora De Leeuw
金额：
$ 129.9万
依托单位：
CARDIFF UNIVERSITY
依托单位国家：
英国
项目类别：
Research Grant
财政年份：
2015
资助国家：
英国
起止时间：
2015 至无数据
项目状态：
已结题

来源：
https://gtr.ukri.org/projects?ref=EP%2FK009567%2F2
关键词：
Integrated Computational Solutions Catalysis

项目摘要

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.

该平台拨款的目的是启动催化建模的新方案，其中与合成和生长有关的不同组分；晶体、表面和活性位点结构；反应性和失活性；完全集成，以实现在分子水平上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项目；计算材料科学的关键领域，在过去五年中在EPSRC的支持下发展强劲。其次，平台拨款将用于促进我们的项目在EPSRC战略优先的新方向上的发展，并对英国经济和社会产生巨大的潜在影响。研究人员已经合作了十多年，最初是在计算矿物学领域，随后是在eScience技术方面的工作，最近是在表面和催化科学方面。他们有联合出版物和联合研究经费，并共同指导了一批博士生和博士后研究人员。最近，他们与伦敦大学学院和亚利桑那州的实验小组合作，发起了一个关于行星际空间表面过程的计算方案。申请人的团队牢牢扎根于伦敦大学学院材料建模社区，并与伦敦大学学院内部以及英国和国外其他地方的行业和实验小组有很强的互动。该平台赠款以人为本，将用于提供灵活的基础支持，以便对我们的研究项目进行战略规划。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团队目前非常引人注目的领域（催化、表面科学和反应性）采用连贯和战略性的方法；其次，使我们能够在新的方向上发展，以响应EPSRC的优先主题，并具有高影响力的潜力，例如。能源应用材料（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）；第三，促进长期国际合作。获得赠款资助的工作人员将被分配到主题和项目，而不是分配给个别调查人员，从而加强了平台支持的战略性质。该平台赠款的灵活性将用于任命关键人员进行研究，以最好地利用他们的特定技能，但适用于一些专题应用领域。这种方法将鼓励PDRAs作为一个团队有效地工作，并在单个项目之外对研究问题采取更广泛的看法。此外，该平台方案将通过鼓励独立研究和开展科学合作，为申请竞争激烈的讲师/研究金或工业职位做准备，寻求加强PDRAs的专业发展。总而言之，该平台赠款将使我们能够灵活地(i)将我们的团队聚集到一个关于“全催化”的综合预测计算研究计划中；（ii）在催化科学的新及策略性领域进行可行性研究；（三）开展海外合作，从国外招募有潜力的研究人员；（iv）在相关项目资助之间保留具有独特专业知识的关键工作人员，(v)在个别项目期间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。