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

基本信息

批准号：
1729338
负责人：
Ismaila Dabo
金额：
$ 71.66万
依托单位：
Pennsylvania State Univ University Park
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=1729338&HistoricalAwards=false
关键词：
DMREF INFEWS Collaborative Research Photocatalyst

项目摘要

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地重塑食物能 - 水（少数）景观，并彻底改变产生运输和住宅应用的电力。氢是一种可持续的能量载体，其与氧的催化反应可产生电能和热量，而无需发射二氧化碳。该反应的唯一副产品是清洁水。太阳能转化为不需要农业资源生产合成燃料的优势，克服了目前对少数供应的主要限制之一。这项协作研究的目的是开发一种广泛适用的计算协议，该协议将由高通量的Cyberinfradstructure支持，并根据实验数据进行验证，以加速可以将水（H2O）分为氢（H2）和氧气（H2）和氧气（O2）的光活性材料的选择。在教育层面上，该项目将促进习惯于在数据驱动的理论，计算和实验方面进行合作的多样化和训练有素的劳动力的出现，以解决材料设计的杰出挑战，这些材料设计的杰出挑战面临着二十一世纪的全球少数系统。传统的量子力学模拟在描述太阳能到水转化率时。将遵循一个集成的实验和计算周期，以验证理论方法，并评估高级性能指标成功选择新类光催化剂的有效性。具体而言，为太阳能到氢化数量设定上限的Schottky屏障高度将被用作各种性能参数的总体，这些参数集体促进了光催化活性。最终，这项工作将提供一个可靠的高通量框架，以指导新型光催化剂的优化，并考虑了现实的合成约束和操作条件，并首先关注氧气和氧硫化物钙钛矿。除了探索用于太阳能到氢生产的创新解决方案外，团队参与者已经并且将继续积极参与外展和本科指导，以大大提高妇女和代表性不足的少数群体在科学和工程中的参与，并与国际机构建立有效的合作。

项目成果

期刊论文数量（19）

专著数量（0）

科研奖励数量（0）

会议论文数量（0）

专利数量（0）

Colloidal Nanoparticles of a Metastable Copper Selenide Phase with Near-Infrared Plasmon Resonance

DOI：
10.1021/acs.chemmater.0c04058
发表时间：
2020-12
期刊：
Chemistry of Materials
影响因子：
8.6
作者：
Robert W. Lord;J. Fanghanel;Cameron F. Holder;I. Dabo;R. Schaak
通讯作者：
Robert W. Lord;J. Fanghanel;Cameron F. Holder;I. Dabo;R. Schaak

Data-driven analysis of the electronic-structure factors controlling the work functions of perovskite oxides

控制钙钛矿氧化物功函数的电子结构因素的数据驱动分析

DOI：
10.1039/d0cp05595f
发表时间：
2021
期刊：
Physical Chemistry Chemical Physics
影响因子：
3.3
作者：
Xiong, Yihuang;Chen, Weinan;Guo, Wenbo;Wei, Hua;Dabo, Ismaila
通讯作者：
Dabo, Ismaila

Phase-Selective Solution Synthesis of Perovskite-Related Cesium Cadmium Chloride Nanoparticles

DOI：
10.1021/acs.inorgchem.0c01574
发表时间：
2020-08-17
期刊：
INORGANIC CHEMISTRY
影响因子：
4.6
作者：
Holder, Cameron F.;Fanghanel, Julian;Schaak, Raymond E.
通讯作者：
Schaak, Raymond E.

A promising Zn-Ti layered double hydroxide/Fe-bearing montmorillonite composite as an efficient photocatalyst for Cr(VI) reduction: Insight into the role of Fe impurity in montmorillonite

DOI：
10.1016/j.apsusc.2020.148835
发表时间：
2021-01-30
期刊：
APPLIED SURFACE SCIENCE
影响因子：
6.7
作者：
Chuaicham, Chitiphon;Xiong, Yihuang;Sasaki, Keiko
通讯作者：
Sasaki, Keiko

Ternary oxides of s- and p-block metals for photocatalytic solar-to-hydrogen conversion

用于光催化太阳能转化为氢的s-和p-区金属的三元氧化物

DOI：
发表时间：
2023
期刊：
arXivorg
影响因子：
0
作者：
Gelin, Simon;Kirchner-Hall, Nicole E.;Katzbaer, Rowan R.;Theibault, Monica J.;Xiong, Yihuang;Zhao, Wayne;Khan, Mohammed M.;Andrewlavage, Eric;Orbe, Paul;Baksa, Steven M.
通讯作者：
Baksa, Steven M.