Machine-learning-accelerated density functional theory screening of Cu-based high-entropy alloys for carbon dioxide reduction to ethylene
Meena Rittiruam, Pisit Khamloet, Sirapat Tiwtusthada, Annop Ektarawong, Tinnakorn Saelee, Chayanon Atthapak, Patcharaporn Khajondetchairit, Björn Alling, Piyasan Praserthdam, Supareak Praserthdam, Supareak Praserthdam
Topics & Concepts
Carbon dioxideDensity functional theoryEthyleneReduction (mathematics)Materials scienceEntropy (arrow of time)ThermodynamicsChemistryPhysicsComputational chemistryOrganic chemistryMathematicsCatalysisGeometryCatalytic Processes in Materials ScienceMachine Learning in Materials ScienceCO2 Reduction Techniques and Catalysts