Details

Autor(en) / Beteiligte

• Hendy, Mohamed
• Orhan, Okan K.
• Shin, Homin
• Malek, Ali
• Ponga, Mauricio

Titel

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

Ist Teil von

• Energy Technology 2023, p.119-126

Ort / Verlag

Cham: Springer Nature Switzerland

Link zum Volltext

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• The carbon dioxide reduction reaction (CO2\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$_2$$\end{document}-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 alloysHigh-entropy alloys (HEAs) have shown remarkable catalytic performance for CO2\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$_2$$\end{document}-RR. The most challenging aspect about investigating HEA for CO2\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$_2$$\end{document}-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 perturbationAlchemical perturbation density functional theoryDensity functional theory (DFT) (APDFT). A key advantage of APDFT is that a single density functional theoryDensity functional theory (DFT) (DFT) calculation of the adsorbate’s binding energyEnergy (BE) can be used to predict many hypothetical catalysts surface structures’ BE at a negligible additional computational costCost. This characteristic makes APDFT an appealing technique to explore the configurational space of catalytic HEAsHigh-entropy alloys at significantly less computational costCost compared to conventional DFTDensity functional theory (DFT). Here we investigate the accuracy of using APDFT to screen HEAsHigh-entropy alloys for catalytic applications.