Matches in SemOpenAlex for { <https://semopenalex.org/work/W4288679794> ?p ?o ?g. }
- W4288679794 endingPage "107427" @default.
- W4288679794 startingPage "107427" @default.
- W4288679794 abstract "Scrutinizing competent and economical electrocatalysts for carbon-di-oxide reduction reactions (CO2RR) is essential for wide-range commercialization of livestock feed. Therefore, via density functional theory (DFT), we broadly explored the electrocatalytic performance of two-dimensional (2D) metal−organic frameworks (Y3(C6X6)2), where Y indicates Co, Cu, Pd, Pt; and X indicates organic ligands; (NH, NHS, S) for CO2RR. The 2D Y3(C6X6)2 monolayers unveiled metallic behavior due to the suitable π electron conjugation network and the productive interaction among the metal atom, organic ligands, and benzene rings, except for Co3(C6S6)2, which revealed semiconducting behavior. Significantly, the catalytic performance of Y3(C6X6)2 is influenced by the strength of interaction between the CO2RR intermediates and the metal complex (Y-X4), which may be altered by varying the central metal atom with different d-electron orbitals or by organic ligands. Surprisingly, Co3(C6(NH)3S3)2, Co3(C6(NH)3)2, and Cu3(C6S6)2 have excellent CO2RR to formic acid activity. Whereas, Pt3(C6(NH)3)2 and Pd3(C6(NH)3)2 shows good CO2RR to carbon mono-oxide activity. Our research provides imperative insights for designing and screening efficient CO2RR catalysts. This research put forward the idea of developing metal-organic frameworks with beneficial properties to meet the specific requirements of diverse research areas, such as catalysis, energy storage, and molecular sensing." @default.
- W4288679794 created "2022-07-30" @default.
- W4288679794 creator A5015231204 @default.
- W4288679794 creator A5016111688 @default.
- W4288679794 creator A5017761703 @default.
- W4288679794 creator A5022114916 @default.
- W4288679794 creator A5036426873 @default.
- W4288679794 creator A5038296625 @default.
- W4288679794 creator A5049015136 @default.
- W4288679794 creator A5061080747 @default.
- W4288679794 creator A5062631493 @default.
- W4288679794 creator A5067345795 @default.
- W4288679794 creator A5067347063 @default.
- W4288679794 creator A5071571514 @default.
- W4288679794 creator A5074186449 @default.
- W4288679794 creator A5084810994 @default.
- W4288679794 date "2022-11-01" @default.
- W4288679794 modified "2023-10-16" @default.
- W4288679794 title "Benchmarking the two-dimensional conductive Y3(C6X6)2 (Y = Co, Cu, Pd, Pt; X = NH, NHS, S) metal-organic framework nanosheets for CO2 reduction reaction with tunable performance" @default.
- W4288679794 cites W1932831073 @default.
- W4288679794 cites W1987004950 @default.
- W4288679794 cites W2004117188 @default.
- W4288679794 cites W2007395042 @default.
- W4288679794 cites W2016168218 @default.
- W4288679794 cites W2022085321 @default.
- W4288679794 cites W2025145046 @default.
- W4288679794 cites W2060023027 @default.
- W4288679794 cites W2079105963 @default.
- W4288679794 cites W2083222334 @default.
- W4288679794 cites W2086220720 @default.
- W4288679794 cites W2092157292 @default.
- W4288679794 cites W2118228274 @default.
- W4288679794 cites W2156675851 @default.
- W4288679794 cites W2167035995 @default.
- W4288679794 cites W2169897770 @default.
- W4288679794 cites W2195575973 @default.
- W4288679794 cites W2201132181 @default.
- W4288679794 cites W2301355454 @default.
- W4288679794 cites W2312522982 @default.
- W4288679794 cites W2314994431 @default.
- W4288679794 cites W2329484444 @default.
- W4288679794 cites W2337608824 @default.
- W4288679794 cites W2511433364 @default.
- W4288679794 cites W2557861838 @default.
- W4288679794 cites W2579739462 @default.
- W4288679794 cites W2621982058 @default.
- W4288679794 cites W2737542901 @default.
- W4288679794 cites W2756472487 @default.
- W4288679794 cites W2759976184 @default.
- W4288679794 cites W2760460369 @default.
- W4288679794 cites W2770355995 @default.
- W4288679794 cites W2809016592 @default.
- W4288679794 cites W2892022157 @default.
- W4288679794 cites W2905180025 @default.
- W4288679794 cites W2906305663 @default.
- W4288679794 cites W2914667597 @default.
- W4288679794 cites W2918009072 @default.
- W4288679794 cites W2945944308 @default.
- W4288679794 cites W2948710760 @default.
- W4288679794 cites W2955984764 @default.
- W4288679794 cites W2965861394 @default.
- W4288679794 cites W2970389637 @default.
- W4288679794 cites W2972675242 @default.
- W4288679794 cites W2973640937 @default.
- W4288679794 cites W2988250264 @default.
- W4288679794 cites W2993391344 @default.
- W4288679794 cites W3004469902 @default.
- W4288679794 cites W3010307513 @default.
- W4288679794 cites W3012118139 @default.
- W4288679794 cites W3012756909 @default.
- W4288679794 cites W3014491074 @default.
- W4288679794 cites W3020636849 @default.
- W4288679794 cites W3042631785 @default.
- W4288679794 cites W3048608014 @default.
- W4288679794 cites W3127820278 @default.
- W4288679794 cites W3129738768 @default.
- W4288679794 cites W3131616248 @default.
- W4288679794 cites W3131883609 @default.
- W4288679794 cites W3164208631 @default.
- W4288679794 cites W3174441580 @default.
- W4288679794 cites W3187971596 @default.
- W4288679794 cites W3191726040 @default.
- W4288679794 cites W3197799902 @default.
- W4288679794 cites W3199952230 @default.
- W4288679794 cites W3204612348 @default.
- W4288679794 cites W3207986258 @default.
- W4288679794 cites W3213093460 @default.
- W4288679794 cites W3215953845 @default.
- W4288679794 cites W3216571685 @default.
- W4288679794 cites W3217443358 @default.
- W4288679794 cites W4200230221 @default.
- W4288679794 cites W4200263679 @default.
- W4288679794 cites W4210404498 @default.
- W4288679794 cites W4212866944 @default.
- W4288679794 cites W4224145837 @default.
- W4288679794 cites W4281935377 @default.
- W4288679794 cites W4283317890 @default.
- W4288679794 doi "https://doi.org/10.1016/j.fuproc.2022.107427" @default.