CAREER: Large-scale quantum-continuum simulation of layered metal oxide semiconductor photoelectrodes under finite-temperature electrochemical conditions

职业：有限温度电化学条件下层状金属氧化物半导体光电极的大规模量子连续模拟

基本信息

批准号：
1654625
负责人：
Ismaila Dabo
金额：
$ 56.29万
依托单位：
Pennsylvania State Univ University Park
依托单位国家：
美国
项目类别：
Continuing Grant
财政年份：
2017
资助国家：
美国
起止时间：
2017-02-01 至 2022-01-31
项目状态：
已结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=1654625&HistoricalAwards=false
关键词：
CAREER Large scale quantum continuum

项目摘要

NON-TECHNICAL SUMMARYThe Division of Materials Research and the Division of Chemistry provide funding for this CAREER award, which supports computational research tightly integrated with educational and outreach activities aimed at broadening the palette of currently available photocatalytic materials.Solar energy is the most abundant energy source available to humankind, but this energy cannot be harnessed on demand due to the variability of sunlight. This CAREER award supports research and education in the specific area of artificial photosynthesis, which emulates natural photosynthesis, the sunlight-driven process used by plants to transform the carbon dioxide absorbed by their leaves and the water pumped by their roots into organic nutrients for supporting their survival and growth. Using artificial photosynthesis, carbon-neutral fuels can be produced.By developing accurate computer models to predict the chemical transformations that underlie artificial photosynthesis, the PI and his research team aim at answering critical questions that surround the fuel-production ability of a promising family of materials that have been shown to absorb a much larger portion of the solar spectrum than previously used materials. The outcome of this research will be to expand the palette of materials that can efficiently operate under sunlight, and develop new software for understanding how small variations in the composition of a given material can affect its ultimate fuel-production performance. The new software will be disseminated to the community through an open-source distribution.This CAREER award also supports a comprehensive educational and outreach plan to increase the participation of women and underrepresented groups in science and engineering with an emphasis on exposing them to the universe of computer programming and simulation, on developing effective teaching materials to train a computationally literate generation of young scientists and engineers, and on accelerating the emergence of a diverse and well-trained workforce in the area of materials modeling in an effort to reduce the time and cost involved in the industrial development of new energy materials.TECHNICAL SUMMARYThe Division of Materials Research and the Division of Chemistry provide funding for this CAREER award, which supports computational research tightly integrated with educational and outreach activities aimed at broadening the palette of currently available photocatalytic materials. Solar energy is the most abundant energy source available to humankind, but this energy cannot be harnessed on demand due to the variability of sunlight. Artificial photosynthesis provides a sustainable way to overcome that variability through the direct photocatalytic storage of solar power into chemical fuels; however, most of the stable photocatalysts in use today rely on metal oxide semiconductors whose bandgap does not match the solar spectrum, which greatly limits their overall performance.By developing accurate molecular and submolecular models of electrochemical reactions at the interface between a semiconductor and an electrolyte under realistic environmental conditions, the PI and his research team aim to understand, predict, and control the surface mechanisms that underlie the operation of photochemical reactors towards maximizing their fuel-production performance. This CAREER project is specifically focused on studying layered metal oxide photocatalysts that can operate optimally under sunlight. In order to predict the properties of promising layered semiconductors, the PI will exploit and further develop a newly released quantum-continuum model to perform large-scale simulations of semiconductor-solution interfaces at finite temperature, taking into account the adsorption of ions and the response of explicit water layers under applied voltage. New software will be created in the open-source Quantum-Espresso distribution to provide the computational community with a widely applicable and highly transferable modeling framework for future studies of photocatalytic mechanisms at electrified photoelectrodes. This CAREER award also supports a comprehensive educational and outreach plan to increase the participation of women and underrepresented groups in science and engineering with an emphasis on exposing them to the universe of computer programming and simulation, on developing effective teaching materials to train a computationally literate generation of young scientists and engineers, and on accelerating the emergence of a diverse and well-trained workforce in the area of materials modeling in an effort to reduce the time and cost involved in the industrial development of new energy materials.

非技术摘要材料研究和化学划分为该职业奖提供了资金，该奖项支持与旨在扩大当前可用光催化材料调色板的教育和外展活动紧密整合的计算研究。Solarsoltions是人类可用的最丰富的能源，但由于这种能量无法避免，因此由于需求而无法避免使用这种能量，因此可以通过遮阳度的可变性来进行。该职业奖支持人造光合作用的特定领域的研究和教育，该领域模仿了自然光合作用，这是植物用阳光驱动的过程，用于转变由其叶子吸收的二氧化碳，其根部被其根源的水转化为有机营养素，以支持其生存和生存。通过开发精确的计算机模型来预测人造光合作用的化学转化，PI和他的研究团队旨在回答围绕着燃料生产能力的关键问题，这些材料家族的燃料能力比以前使用的材料更大的部分。这项研究的结果将是扩大可以在阳光下有效运行的材料的调色板，并开发新软件，以了解给定材料组成的小变化如何影响其最终的燃料产生性能。 The new software will be disseminated to the community through an open-source distribution.This CAREER award also supports a comprehensive educational and outreach plan to increase the participation of women and underrepresented groups in science and engineering with an emphasis on exposing them to the universe of computer programming and simulation, on developing effective teaching materials to train a computationally literate generation of young scientists and engineers, and on accelerating the emergence of a diverse and well-trained workforce在材料建模领域，以减少新能源材料的工业开发所涉及的时间和成本。技术总结材料研究和化学划分的部门为该职业奖提供了资金，该奖项支持与旨在扩大当前可用光电材料调色板的教育和外展活动紧密整合的计算研究。太阳能是人类可用的最丰富的能源，但是由于阳光的可变性，无法根据需求利用这种能量。人工光合作用提供了一种可持续的方法来克服通过太阳能直接光催化存储到化学燃料中的可变性。 however, most of the stable photocatalysts in use today rely on metal oxide semiconductors whose bandgap does not match the solar spectrum, which greatly limits their overall performance.By developing accurate molecular and submolecular models of electrochemical reactions at the interface between a semiconductor and an electrolyte under realistic environmental conditions, the PI and his research team aim to understand, predict, and control the surface mechanisms that underlie the光化学反应器的运行，以最大程度地提高其燃料生产性能。该职业项目专门研究可以在阳光下最佳运行的分层金属氧化物光催化剂。为了预测有前途的分层半导体的特性，PI将利用并进一步开发新释放的量子甲图型模型，以考虑到有限温度下的半导体 - 溶剂接口进行大规模模拟，并考虑到离子的灌注和施加自动伏特的显性水层的响应。新软件将在开源量子 - eSpresso分布中创建，以为计算社区提供广泛适用且高度可转移的建模框架，以供将来的电催化机制研究电动光光电极。 This CAREER award also supports a comprehensive educational and outreach plan to increase the participation of women and underrepresented groups in science and engineering with an emphasis on exposing them to the universe of computer programming and simulation, on developing effective teaching materials to train a computationally literate generation of young scientists and engineers, and on accelerating the emergence of a diverse and well-trained workforce in the area of materials modeling in an effort to reduce the time and cost involved in the新能源材料的工业发展。