NSF/DOE Solar Hydrogen Fuel: Accelerated Discovery of Advanced RedOx Materials for Solar Thermal Water Splitting to Produce Renewable Hydrogen

NSF/DOE 太阳能氢燃料：加速发现用于太阳能热水分解生产可再生氢的先进氧化还原材料

• 批准号: 1433521
• 负责人: Charles Musgrave
• 金额: $ 52.54万
• 依托单位: University of Colorado at Boulder
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2014
• 资助国家: 美国
• 起止时间: 2014-09-01 至 2018-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1433521&HistoricalAwards=false
• 关键词: NSF; DOE; Solar; Hydrogen; Fuel

Principal Investigator: Charles B. MusgraveNumber: 1433521Nontechnical Description There is growing urgency to develop renewable alternatives to fossil fuels for satisfying global energy and chemical demands. Hydrogen gas is a promising renewable fuel which can be made from sustainable resources. One particularly promising route to produce renewable hydrogen fuels is solar thermal water splitting (STWS), in which the heat of solar energy is used to split water into hydrogen fuel and oxygen in the presence of a catalyst material at high temperatures. To efficiently produce hydrogen gas by STWS, two technical challenges must be met. The first challenge is the discovery of catalyst materials that can efficiently drive thermal water splitting, and the second challenge is to develop a reaction system to collect solar energy and deliver it efficiently to the water splitting reaction. In this regard, a major problem is that typical STWS processes have temperature changes of up to 500 degrees Celsius, which puts severe stress of the stability of the catalyst materials and the reaction process that the catalyst material is contained in. Recently, the principal investigator?s team has developed a solar thermal water splitting process that operates at constant temperature. The goal of this project is to discover new STWS materials which exploit this constant temperature process. New STWS materials will be discovered through an accelerated screening process which involves computational prototyping of materials and experimental validation of these predictions. Relevant data from the materials screening studies will be assessable to researchers through a publically available web-based database. The project activities will train two graduate students and number of undergraduate students in advanced techniques for materials screening which may valuable for the materials industry. The research will also be incorporated into engineering, materials science and chemistry courses at the University of Colorado, Boulder.Technical Description A promising route to produce renewable hydrogen fuels is solar thermal water splitting (STWS), in which the thermal input from solar energy is used to drive the splitting of water into hydrogen fuel and oxygen gas in the presence of a RedOx material at high temperatures where the reaction thermodynamics and kinetics are favorable. Typical STWS processes have temperature swings of up to 500 degrees Celsius, which puts severe stress of the stability of the catalyst materials and the reactor that the catalyst material is contained in. Recently, the principal investigator?s team has developed a solar thermal water splitting process that operates at constant temperature. The goal of this project is to discover new isothermal STWS RedOx active materials which exploit this constant temperature process. The approach involves multistage screening using ab initio quantum simulations of increasing accuracy to down-select candidate RedOx materials with the best performance, followed by experimental validation and refinement of the model. Rapid screening tools will also assess the kinetics of rate-limiting surface reactions for use in solar thermal chemical reactor models. This accelerated materials discovery approach will be expanded to screen for multicomponent metal oxide RedOx active materials for isothermal water splitting. The project also includes activities to provide broader impacts. Two graduate students and a number of undergraduate students will gain training in advanced material screening tools and associated computational methodology which are likely to be important for the materials industries in the future. Since the screening efforts will generate vast quantities of materials data which may be useful to researchers studying metal oxides, a publicly accessible online database will be created containing the calculated heats of formation and band gaps. Course modules for materials screening will be developed for University of Colorado, Boulder.

首席研究员：Charles B. Musgravenumber：1433521NOntechnical描述越来越紧迫地开发可再生替代品化石燃料，以满足全球能源和化学需求。 氢气是一种有希望的可再生燃料，可以由可持续资源制成。 生产可再生氢燃料的一条特别有希望的途径是太阳能热水拆分（STW），其中在高温下在催化剂材料的情况下，太阳能的热量用于将水分成氢燃料和氧气。 为了通过STW有效产生氢气，必须面临两个技术挑战。 第一个挑战是发现可以有效驱动热水拆分的催化剂材料，第二个挑战是开发一种反应系统来收集太阳能并有效地将其提供给水分裂反应。 在这方面，一个主要问题是，典型的STW工艺的温度变化高达500摄氏度，这给催化剂材料的稳定性带来了严重的压力以及催化剂材料所包含的反应过程。最近，主要研究人员的团队开发了在恒定温度下运行的主要太阳能拆水过程。 该项目的目的是发现利用这种恒定温度过程的新型STWS材料。 新的STWS材料将通过加速筛选过程发现，该过程涉及材料的计算原型以及这些预测的实验验证。 来自材料筛查研究的相关数据将通过公开可用的基于Web的数据库对研究人员进行评估。该项目活动将培训两名研究生和高级技术的本科生，以培训材料筛查，这可能对材料行业有价值。 这项研究还将纳入科罗拉多大学博尔德分校的工程，材料科学和化学课程中。技术描述生产可再生氢燃料的有前途的途径是太阳能热水拆分（STWS），该途径是太阳能热水拆分（STW），在该途径中，来自太阳能的热量输入可用于在太阳能中驱动燃料和氧气中的燃料和氧气的反应，并在燃料中造成燃料和氧气的反应。动力学是有利的。 典型的STW工艺具有高达500摄氏度的温度波动，这使催化剂材料的稳定性和催化剂材料所包含的反应器的严重应激。最近，主要研究人员的团队开发了在恒温下运行的太阳能热水裂解过程。 该项目的目的是发现开发这种恒定温度过程的新的等温氧化还原活性材料。 该方法涉及使用从头算量量的量子模拟进行多阶段筛选，以提高准确性，以最佳性能下降选择候选氧化还原材料，然后进行实验验证和模型的完善。 快速筛选工具还将评估用于太阳热化学反应器模型的限速表面反应的动力学。 这种加速的材料发现方法将扩展到筛选多组分金属氧化物氧化还原活性材料，以进行等温水分裂。 该项目还包括提供更广泛影响的活动。两名研究生和许多本科生将获得高级材料筛查工具和相关计算方法的培训，这对将来对材料行业可能很重要。 由于筛选工作将产生大量的材料数据，这些数据可能对研究金属氧化物的研究人员有用，因此将创建一个可公开访问的在线数据库，其中包含计算出的地层和带隙的热量。 材料筛查的课程模块将为科罗拉多大学博尔德分校开发。