Understanding energy transformation in nanomaterials using absolutely localized electrons

使用绝对局域电子了解纳米材料中的能量转换

• 批准号: RGPIN-2016-05059
• 负责人: Khaliullin, Rustam
• 金额: $ 2.19万
• 依托单位: McGill University
• 依托单位国家: 加拿大
• 项目类别: Discovery Grants Program - Individual
• 财政年份: 2019
• 资助国家: 加拿大
• 起止时间: 2019-01-01 至 2020-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=683694
• 关键词: Understanding; energy; transformation; nanomaterials; using

***A major challenge facing mankind in this century is the transition from fossil fuels to clean renewable energy sources. One of the most promising approaches to generate sufficient amount of energy on a global scale with minimal environmental impact is to convert the energy of sunlight into electricity and chemical fuels. Nanoscience offers an enormous potential for creating better materials for solar applications by taking advantage of new phenomena, which emerge as the size of structural material units approach the atomic scale.***The proposed research focuses on first-principle computational studies of basic steps of the conversion of solar energy into electricity and chemical fuels in nanomaterials: electron excitations, charge separation, photoinduced chemical reactions, and electrochemical processes. Its main objective is to reveal microscopic origins of several poorly understood and thus largely unexploited nanoscale effects that have a potential to greatly advance several important clean renewable energy technologies:**** Photovoltaics: multiple exciton generation in semiconductor nanostructures.**** Photocatalysis: tunable photoreduction of carbon dioxide to fuels, methanol and methane, on decorated nanoparticles.**** Electrochemistry: high-capacity energy storage at the charged interface between graphene and ionic liquids.***To overcome major obstacles that have severely limited first-principle computational studies of these processes a new class of electronic structure methods for nanoscale simulations will be developed. These methods will exploit a compact localized representation of electrons to provide two key advantages over the existing simulation techniques:***** an unprecedented computational efficiency of simulations in the ground and excited electronic states,***** a deep physical insight into fundamental relations between microscopic phenomena and observed properties of nanomaterials.***The proposed research will not only provide reliable quantitative characteristics of many important elementary energy conversion steps (e.g. rate constants, free energies), which can be directly related to key macroscopic properties of nanomaterials, but will also suggest new innovative strategies for engineering superior devices for clean renewable energy applications.***By utilizing advanced methods of quantum and statistical mechanics, modern tools of applied mathematics and recent achievements in high-performance computing, the research program is highly interdisciplinary. Its results will have a significant impact on computational design of materials in fundamental science including chemistry, physics, biology as well as in applied engineering disciplines.**

*本世纪人类面临的一大挑战是从化石燃料向清洁可再生能源的过渡。要在全球范围内以最小的环境影响产生足够的能源，最有希望的方法之一是将太阳光的能量转化为电能和化学燃料。纳米科学提供了巨大的潜力，通过利用新的现象来创造更好的太阳能应用，这些新现象随着结构材料单元的尺寸接近原子尺度而出现。*拟议的研究集中在纳米材料中太阳能转化为电能和化学燃料的基本步骤的第一原理计算研究：电子激发、电荷分离、光诱导化学反应和电化学过程。它的主要目标是揭示几种鲜为人知的纳米级效应的微观起源，这些效应有可能极大地促进几种重要的清洁可再生能源技术的发展：*光伏：半导体纳米结构中的多激子产生。*光催化：在修饰的纳米颗粒上将二氧化碳可调光还原为燃料，甲醇和甲烷。*电化学：石墨烯和离子液体之间带电界面的高容量能量存储。*为了克服严重限制对这些过程的第一性原理计算研究的主要障碍，将开发一类用于纳米级模拟的新的电子结构方法。这些方法将利用电子的紧凑局域表示来提供与现有模拟技术相比的两个关键优势：*模拟基态和激发电子态的前所未有的计算效率，*对微观现象和纳米材料观察到的性质之间的基本关系的深入物理洞察。*所提出的研究不仅将提供许多重要的基本能量转换步骤(例如，速率常数、自由能)的可靠的定量特征，其可以直接与纳米材料的关键宏观性质相关，但也将提出新的创新战略，为清洁可再生能源应用设计卓越的设备。*通过利用量子和统计力学的先进方法、现代应用数学工具和高性能计算的最新成果，该研究计划具有高度跨学科的特点。它的结果将对包括化学、物理、生物在内的基础科学以及应用工程学科的材料计算设计产生重大影响。