Electrosynthesis of Chemicals using Greener Feedstocks: Development of a Theoretical-Experimental Framework to Accelerate Electrocatalyst Discovery
使用绿色原料电合成化学品:开发理论实验框架以加速电催化剂的发现
基本信息
- 批准号:RGPIN-2022-04840
- 负责人:
- 金额:$ 2.04万
- 依托单位:
- 依托单位国家:加拿大
- 项目类别:Discovery Grants Program - Individual
- 财政年份:2022
- 资助国家:加拿大
- 起止时间:2022-01-01 至 2023-12-31
- 项目状态:已结题
- 来源:
- 关键词:
项目摘要
A transition to sustainable future requires greening of energy and material manufacturing sectors. Two key challenges to be addressed for such a transition are, (1) substitute critical and toxic energy materials (e.g., precious metals, rare earth elements) that pose security-supply risks or environmental concerns by earth-abundant benign alternatives, (2) replace traditional fossil fuel-based feedstocks (e.g., hydrogen, ethylene, CO) for chemicals manufacturing with earth-abundant non-toxic alternatives such as CO2, H2O, and N2. To address these grand technological challenges and to by-pass the classical and costly trial-and-error approach for (electro)catalyst development, the PI's group, is developing a combined experimental and theoretical screening approach. This approach is being developed in collaboration with research groups across and outside the university for the discovery of energy conversion and storage materials such as heterogeneous electrocatalysts and thermocatalysts, battery cathodes and electrolytes as well as fuel-cell membrane-electrode assemblies. Specifically, the goal of the proposed research program is to accelerate the materials development process by integrating data from high-throughput modeling methods (density functional theory (DFT)) in conjunction with results from experimental characterization (electrochemical and electron microscopies, x-ray photoelectron and vibrational spectroscopies, temperature programmed techniques, pore size and surface area measurements, and bench-scale electrocatalytic performance). Machine learning models will be developed and employed to reduce the enormous number of dimensions such a high-throughput material screening process entail. In particular, this methodology will be used for the discovery of a multi-functional electrocatalyst for urea synthesis using green feedstock CO2, H2O, and N2 in one pot. The proposed program aligns well Canada's climate plan of Healthy Environment and a Healthy Economy, which targets a net-zero emission by 2050 while maintaining the economic prosperity. Given the high CO2 footprint for urea manufacturing (5.15 ton of CO2 equiv/ton of urea) and high dependence of agricultural and processed food industry in Canada, reducing CO2 emission in urea manufacturing can significantly contribute to the climate change goals of Canada. More generally, development of (electro)catalytic processes that can use the alternative green feedstocks can contribute to Alberta's drive towards energy transition and leadership.
向可持续未来的过渡需要能源和材料制造部门的绿色化。这种转变需要解决的两个关键挑战是:(1)替代关键和有毒的能源材料(例如,贵金属,稀土元素),其通过地球丰富的良性替代物造成安全供应风险或环境问题,(2)替代传统的基于化石燃料的原料(例如,氢气、乙烯、一氧化碳),用于化学品生产,并使用地球上丰富的无毒替代品,如CO2、H2O和N2。 为了解决这些重大的技术挑战,并绕过传统的和昂贵的试错法(电)催化剂的发展,PI的小组,正在开发一种结合实验和理论筛选方法。这种方法正在与大学内外的研究小组合作开发,用于发现能量转换和存储材料,如非均相电催化剂和热催化剂,电池阴极和电解质以及燃料电池膜电极组件。具体而言,拟议的研究计划的目标是通过整合高通量建模方法的数据来加速材料开发过程(密度泛函理论(DFT))结合实验表征(电化学和电子显微镜、X射线光电子和振动光谱、程序升温技术、孔径和表面积测量以及实验室规模的电催化性能)的结果。机器学习模型将被开发和使用,以减少这种高通量材料筛选过程所需的大量维度。特别地,该方法将用于发现用于在一锅中使用绿色原料CO2、H2O和N2的尿素合成的多功能电催化剂。拟议的计划与加拿大的健康环境和健康经济气候计划保持一致,该计划的目标是到2050年实现净零排放,同时保持经济繁荣。鉴于加拿大尿素生产的二氧化碳排放量很高(每吨尿素5.15吨二氧化碳当量),而且农业和加工食品工业高度依赖,减少尿素生产的二氧化碳排放量可以大大有助于加拿大实现气候变化目标。更一般地说,可以使用替代绿色原料的(电)催化工艺的开发可以有助于阿尔伯塔向能源转型和领导地位的推动。
项目成果
期刊论文数量(0)
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Ponnurangam, Sathish其他文献
Adsorption of Fatty Acids on Iron (Hydr)oxides from Aqueous Solutions
- DOI:
10.1021/la2017374 - 发表时间:
2011-08-16 - 期刊:
- 影响因子:3.9
- 作者:
Chernyshova, Irina V.;Ponnurangam, Sathish;Somasundaran, Ponisseril - 通讯作者:
Somasundaran, Ponisseril
Activation of CO2 at the electrode-electrolyte interface by a co-adsorbed cation and an electric field
- DOI:
10.1039/c8cp07807f - 发表时间:
2019-05-07 - 期刊:
- 影响因子:3.3
- 作者:
Chernyshova, Irina V.;Ponnurangam, Sathish - 通讯作者:
Ponnurangam, Sathish
Nitrogen-containing polymers as a platform for CO2 electroreduction
- DOI:
10.1016/j.cis.2016.09.002 - 发表时间:
2017-06-01 - 期刊:
- 影响因子:15.6
- 作者:
Ponnurangam, Sathish;Chernyshova, Irina V.;Somasundaran, Ponisseril - 通讯作者:
Somasundaran, Ponisseril
Linking interfacial chemistry of CO2 to surface structures of hydrated metal oxide nanoparticles: hematite
- DOI:
10.1039/c3cp44264k - 发表时间:
2013-01-01 - 期刊:
- 影响因子:3.3
- 作者:
Chernyshova, Irina V.;Ponnurangam, Sathish;Somasundaran, Ponisseril - 通讯作者:
Somasundaran, Ponisseril
Robust Electroreduction of CO2 at a Poly(4-vinylpyridine)-Copper Electrode
- DOI:
10.1002/celc.201500421 - 发表时间:
2016-01-01 - 期刊:
- 影响因子:4
- 作者:
Ponnurangam, Sathish;Yun, Chang Min;Chernyshova, Irina V. - 通讯作者:
Chernyshova, Irina V.
Ponnurangam, Sathish的其他文献
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{{ truncateString('Ponnurangam, Sathish', 18)}}的其他基金
Designing 3D porous nanocomposite electrode structure of fuel cell and related energy devices - guided by science-based modeling
设计燃料电池和相关能源设备的 3D 多孔纳米复合材料电极结构 - 以科学建模为指导
- 批准号:
570409-2021 - 财政年份:2021
- 资助金额:
$ 2.04万 - 项目类别:
Alliance Grants
A Combined Theoretical and Experimental Framework for Shifting to Greener Reagents in Mineral Processing
矿物加工中转向更环保试剂的理论与实验相结合的框架
- 批准号:
RGPIN-2016-03851 - 财政年份:2021
- 资助金额:
$ 2.04万 - 项目类别:
Discovery Grants Program - Individual
A Combined Theoretical and Experimental Framework for Shifting to Greener Reagents in Mineral Processing
矿物加工中转向更环保试剂的理论与实验相结合的框架
- 批准号:
RGPIN-2016-03851 - 财政年份:2020
- 资助金额:
$ 2.04万 - 项目类别:
Discovery Grants Program - Individual
A Combined Theoretical and Experimental Framework for Shifting to Greener Reagents in Mineral Processing
矿物加工中转向更环保试剂的理论与实验相结合的框架
- 批准号:
RGPIN-2016-03851 - 财政年份:2019
- 资助金额:
$ 2.04万 - 项目类别:
Discovery Grants Program - Individual
A Combined Theoretical and Experimental Framework for Shifting to Greener Reagents in Mineral Processing
矿物加工中转向更环保试剂的理论与实验相结合的框架
- 批准号:
RGPIN-2016-03851 - 财政年份:2018
- 资助金额:
$ 2.04万 - 项目类别:
Discovery Grants Program - Individual
Selective electrocoagulation of tailing components
尾矿成分的选择性电凝
- 批准号:
508145-2017 - 财政年份:2017
- 资助金额:
$ 2.04万 - 项目类别:
Engage Grants Program
A Combined Theoretical and Experimental Framework for Shifting to Greener Reagents in Mineral Processing
矿物加工中转向更环保试剂的理论与实验相结合的框架
- 批准号:
RGPIN-2016-03851 - 财政年份:2017
- 资助金额:
$ 2.04万 - 项目类别:
Discovery Grants Program - Individual
A Combined Theoretical and Experimental Framework for Shifting to Greener Reagents in Mineral Processing
矿物加工中转向更环保试剂的理论与实验相结合的框架
- 批准号:
RGPIN-2016-03851 - 财政年份:2016
- 资助金额:
$ 2.04万 - 项目类别:
Discovery Grants Program - Individual
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