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Meeting 2023 TMS Annual Meeting & Exhibition
Symposium Energy Technologies and CO2 Management
Presentation Title Screening High Entropy Alloys for Carbon Dioxide Reduction Reaction using Alchemical Perturbation Density Functional Theory
Author(s) Mohamed Hendy, Okan K. Orhan, Homin Shin, Ali Malek, Mauricio Ponga
On-Site Speaker (Planned) Mohamed Hendy
Abstract Scope The carbon dioxide reduction reaction (CO2 RR) has the potential to transform the production of carbon-based fuels to a closed carbon cycle with no net carbon emission. Recently, HEAs have shown remarkable catalytic performance for CO2 RR. The most challenging aspect about investigating HEA for CO2 RR stems from its inherent surface complexity. To tackle this issue, robust approaches to efficiently screen the configurational space of catalytic HEA materials need to be developed. An efficient method to navigate the configuration space of HEA alchemical perturbation density functional theory (APDFT). A key advantage of APDFT is that a single Density functional theory (DFT) calculation of the adsorbate's binding energy (BE) can be used to predict many hypothetical catalysts surface structures’ BE at a negligible additional computational cost. This characteristic makes APDFT an appealing technique to explore the configurational space of catalytic HEAs at significantly less computational cost compared to conventional DFT.
Proceedings Inclusion? Planned:
Keywords Computational Materials Science & Engineering, High-Entropy Alloys, Environmental Effects

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Screening High Entropy Alloys for Carbon Dioxide Reduction Reaction using Alchemical Perturbation Density Functional Theory
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