Grants and Contributions:

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Title:

Catalyst development for CO2 conversion to value-added chemicals using combined DFT-ML and experiment

Agreement Number:

968585

Agreement Value:

$199,430.00

Agreement Date:

Feb 4, 2021 - Sep 30, 2023

Description:

Electrochemical CO2 reduction is a one-of-a-kind approach to mitigate atmospheric CO2 concentration and generate carbon neutral fuels or industrial chemicals. At the cost of high overpotentials and low selectivity, copper-based catalysts are currently being extensively examined for electrochemical conversion of CO2 to methane and ethylene. Discovering novel catalytic materials that can overcome the challenges of commonly used copper-based catalysts has been a long-standing goal. The Project combines advanced experimental techniques, density functional theory (DFT) and machine learning (ML) to develop and identify active, stable, and selective catalyst materials for CO2 reduction reaction (CO2RR). The Project will also result in an improved Orbital Crystal Graph Convolutional Neural Network (OGCNN) model. Improved features of the model include orbital interaction and electronic structure attributes such as Fukui Function. New catalyst materials designed by the improved OGCNN model will be experimentally tested to confirm improved performance in CO2RR.

Organization:

National Research Council Canada

Expected Results:

In the short term, anticipated outcomes will be strengthened collaborations across industry, academia, and government to support research excellence. In the medium term, anticipated outcomes will be the development of new and potentially disruptive technologies with collaborators. In the long term, find collaborative solutions to public policy challenges and create stronger innovation systems.

Location:

Calgary, Alberta, CA T2N 1N4

Reference Number:

172-2020-2021-Q4-968585

Agreement Type:

Grant

Report Type:

Grants and Contributions

Recipient Business Number:

886806561

Recipient Type:

Academia

Additional Information:

This agreement has been amended 1 time(s). The end date of this agreements has been modified by 152 days.

Amendment Date

Apr 27, 2023

Recipient's Legal Name:

The Governors of the University of Calgary

Federal Riding Name:

Calgary Confederation

Federal Riding Number:

48005

Program:

Collaborative Science, Technology and Innovation Program - Collaborative R&D Initiatives

Program Purpose:

Collaborate on multiparty research and development programs to catalyze transformative, high-risk, high-reward research with the potential for game-changing scientific discoveries and technological breakthroughs in priority areas.

NAICS Code:

541710

Amendments:

See Amendments