DMREF: INFEWS: Collaborative Research: Photocatalyst by Design: Computational Screening of Reconstructed Perovskite Semiconductor Electrodes for Efficient Solar-to-Fuel Conversion

DMREF：INFEWS：协作研究：光催化剂设计：用于高效太阳能到燃料转换的重构钙钛矿半导体电极的计算筛选

• 批准号: 1729470
• 负责人: Hector Abruna
• 金额: $ 48万
• 依托单位: Cornell University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2017
• 资助国家: 美国
• 起止时间: 2017-10-01 至 2021-09-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1729470&HistoricalAwards=false
• 关键词: DMREF; INFEWS; Collaborative; Research; Photocatalyst

Non-technical Abstract: The production of hydrogen fuel from sunlight and seawater has the potential to profoundly reshape the food-energy-water (FEW) landscape and to revolutionize the generation of electric power for transportation and residential applications. Hydrogen is a sustainable energy carrier whose catalytic reaction with oxygen generates electrical energy and heat without emitting carbon dioxide; the only byproduct of this reaction is clean water. Solar-to-hydrogen conversion offers the advantage of not requiring agricultural resources to produce synthetic fuels, overcoming one of the major constraints currently imposed on the FEW supply. The goal of this collaborative research is to develop a widely applicable computational protocol, which will be supported by a high-throughput cyberinfrastructure and validated against experimental data, to accelerate the selection of photoactive materials that can efficiently split water (H2O) into hydrogen (H2) and oxygen (O2). At the educational level, this project will promote the emergence of a diverse and well-trained workforce accustomed to collaboration at the frontier of data-driven theory, computation, and experimentation towards solving the outstanding challenges of materials design, which are facing the global FEW system in the twenty-first century.Technical Abstract: To accelerate the design of new photocatalysts, the research team will exploit novel computational capabilities that extend the scope of conventional quantum-mechanical simulations in describing solar-to-hydrogen conversion. An integrated experimental and computational cycle will be followed to validate the theoretical approach and to assess the effectiveness of advanced performance metrics for the successful selection of new classes of photocatalysts. Specifically, the Schottky barrier height, which sets an upper limit for the solar-to-hydrogen turnover number, will be used as an aggregate of the various performance parameters that collectively contribute to photocatalytic activity. Ultimately, this work will deliver a robust high-throughput framework to guide the optimization of novel photocatalysts with an initial focus on oxynitride and oxysulfide perovskites, taking into account realistic synthetic constraints and conditions of operation. Beyond exploring innovative solutions for solar-to-hydrogen production, the team participants have been and will continue to be actively involved in outreach and undergraduate mentoring in an effort to significantly increase the participation of women and underrepresented minorities in science and engineering and build effective collaborations with international institutions.

非技术摘要：从阳光和海水中生产氢燃料有可能深刻重塑食物-能源-水（FEW）格局，并彻底改变交通和住宅应用的电力生产。 氢气是一种可持续的能源载体，它与氧气的催化反应产生电能和热量，而不会排放二氧化碳;该反应的唯一副产品是清洁水。 太阳能转化为氢气的优点是不需要农业资源来生产合成燃料，克服了目前对FEW供应的主要限制之一。 这项合作研究的目标是开发一种广泛适用的计算协议，该协议将得到高通量网络基础设施的支持，并根据实验数据进行验证，以加速选择能够有效将水（H2O）分解为氢气（H2）和氧气（O2）的光活性材料。 在教育层面，该项目将促进一个多样化和训练有素的劳动力的出现，他们习惯于在数据驱动的理论，计算和实验的前沿进行合作，以解决材料设计的突出挑战，这是二十一世纪世纪全球FEW系统所面临的挑战。技术摘要：为了加速新型光催化剂的设计，研究团队将利用新的计算能力，扩展传统量子力学模拟在描述太阳能到氢气转化方面的范围。 一个综合的实验和计算周期将遵循验证的理论方法，并评估先进的性能指标的有效性，成功地选择新的类的光催化剂。 具体而言，肖特基势垒高度，它设置了上限的太阳能-氢周转数，将被用作各种性能参数的总和，共同有助于光催化活性。 最终，这项工作将提供一个强大的高通量框架，以指导新型光催化剂的优化，最初重点是氧氮化物和氧硫化物钙钛矿，同时考虑到现实的合成约束和操作条件。 除了探索太阳能制氢的创新解决方案外，团队参与者一直并将继续积极参与外联和本科生辅导，以显著提高妇女和代表性不足的少数民族在科学和工程领域的参与，并与国际机构建立有效的合作。