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Screening high-entropy alloys for carbon dioxide reduction reaction using alchemical perturbation density functional theory

From National Research Council Canada

DOIResolve DOI: https://doi.org/10.1007/978-3-031-22638-0_12
AuthorSearch for: ; Search for: ; Search for: 1ORCID identifier: https://orcid.org/0000-0001-9300-6898; Search for: 2; Search for:
Affiliation
  1. National Research Council Canada. Quantum and Nanotechnologies
  2. National Research Council Canada. Clean Energy Innovation
FormatText, Article
Abstract
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, high-entropy alloys (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 along with 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. Here we investigate the accuracy of using APDFT to screen HEAs for catalytic applications.
Publication date
PublisherSpringer Nature
In
  • Energy Technology 2023: Carbon Dioxide Management and Other Technologies (8 February 2023): 119–126.
Series
  • The Minerals, Metals & Materials Series.
LanguageEnglish
Peer reviewedYes
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Record identifierda67f50f-2733-4b88-9dd5-c9717a99bc0a
Record created2024-11-04
Record modified2024-11-20
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