(334bx) Catalyst Design for Oxygen Reduction Reaction Using Molecular Modeling
AIChE Annual Meeting
2020
2020 Virtual AIChE Annual Meeting
Meet the Candidates Poster Sessions
Meet the Industry Candidates Poster Session: Pharmaceutical Discovery, Development and Manufacturing Forum
Tuesday, November 17, 2020 - 8:00am to 9:00am
Fuel cell technologies are regarded as the key for clean and sustainable energy generation; however, their efficiency is limited by the cathodic oxygen reduction reaction (ORR). Pt supported on carbon black, Pt/C, has long been recognized as the standard bearer in this field; however, its high cost and scarcity really cause challenges in wide applications. Therefore, my research interest is to search, develop, and design stable and efficient catalysts for ORR using computer modeling. In this work, molecular dynamics (MD) and density functional theory (DFT) are combined to study and design complex, multifunctional catalytic materials. To understand the carbon-supported Pt electrocatalysts for both cathodic (ORR) and anodic (MOR) reactions, MD simulations were performed to show that nanoscale Pt particles can be effectively stabilized at the open edges of the vertically aligned carbon nanofibers (VACNF). DFT calculations were then carried out to determine and predict the overpotential and catalytic activities. Moreover, DFT calculations were used to reveal the electronic structures, i.e. bader charge, which can be used as a descriptor to tune ORR activity. Further, scaling relationship of electrochemical potentials versus adsorption energies on reaction intermediates or charges on the active sites can be established and employed as training set for machine learning to screen, search, and design catalysts that has higher activity for ORR.
Research Interests
My research interest is catalysts design using first-principle-based method, i.e. density functional theory, to achieve high activity for ORR. I'd like to focus on building reasonable molecular model, investigating reaction mechanism and thermodynamics, characterizing material properties, finding catalytic trend, and designing new catalyst materials.
Topics
Checkout
This paper has an Extended Abstract file available; you must purchase the conference proceedings to access it.
Do you already own this?
Log In for instructions on accessing this content.
Pricing
Individuals
AIChE Pro Members | $150.00 |
AIChE Emeritus Members | $105.00 |
AIChE Graduate Student Members | Free |
AIChE Undergraduate Student Members | Free |
AIChE Explorer Members | $225.00 |
Non-Members | $225.00 |