Nellaiappan, SubramanianSubramanianNellaiappanKatiyar, Nirmal KumarNirmal KumarKatiyarKumar, RiteshRiteshKumarParui, ArkoArkoParuiMalviya, Kirtiman DeoKirtiman DeoMalviyaPradeep, K. G.K. G.PradeepSingh, Abhishek K.Abhishek K.SinghSharma, SudhanshuSudhanshuSharmaTiwary, Chandra SekharChandra SekharTiwaryBiswas, KrishanuKrishanuBiswas2025-08-312025-08-312020-03-2010.1021/acscatal.9b043022-s2.0-85082871403https://d8.irins.org/handle/IITG2025/24190Conversion of carbon dioxide into selective hydrocarbon using a stable catalyst remains a holy grail in the catalysis community. The high overpotential, stability, and selectivity in the use of a single-metal-based catalyst still remain a challenge. In current work, instead of using pure noble metals (Ag, Au, and Pt) as the catalyst, a nanocrystalline high-entropy alloy (HEA: AuAgPtPdCu) has been used for the conversion of CO<inf>2</inf> into gaseous hydrocarbons. Utilizing an approach of multimetallic HEA, a faradic efficiency of about 100% toward gaseous products is obtained at a low applied potential (-0.3 V vs reversible hydrogen electrode). The reason behind the catalytic activity and selectivity of the high-entropy alloy (HEA) toward CO<inf>2</inf> electroreduction was established through first-principles-based density functional theory (DFT) by comparing it with the pristine Cu(111) surface. This is attributed to the reversal in adsorption trends for two out of the total eight intermediates - *OCH<inf>3</inf> and *O on Cu(111) and HEA surfaces.falseCO2 reduction reaction | DFT stimulation | high-entropy alloy | microscopy analyses | nanocatalysis | redox-activeArticle215554353658-366320 March 2020344arJournal367WOS:000526394500016