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- W4223451350 abstract "In this work, we report novel single-layered porous aza-fused π-conjugated graphene-analogous 2D materials (PAG) with well-organized nanopores and consistently allocated nitrogen atoms as supporting specie to coordinate cobalt (Co) atom through nitrogen inside (Co-PAG), for CO2 conversion to formic-acid by hydrogenation and electrochemical approaches. Because of the synergetic effect of structural characteristics and Co-coordination, the band gap of Co-PAG is reduced to 0.7 eV, while that of PAG is 1.79 eV. The molecular dynamic (MD) simulations uncover the stability of PAG/Co-PAG. From reaction pathway analysis, it is concluded that Co-PAG can effectively hydrogenate CO2 to formic acid. The highest barrier is 0.78 eV, which is feasible for experiments to carry out this reaction at elevated temperatures. Furthermore, the overpotential requirement for PAG material in CO2 electroreduction (CO2RR) to formic-acid is 0.46 V which is significantly larger than that for Co-PAG (0.18 V). Both PAG and Co-PAG surfaces retain higher selectivity for formic acid than that of carbon mono oxides and hydrogen evolution reaction (HER), and cobalt coordination in PAG support makes the formic-acid reaction path significantly energy favorable. These results confirm that PAG can be possible catalyst support and that Co-coordination in PAG material makes the formic-acid reaction path significantly more energy favorable." @default.
- W4223451350 created "2022-04-14" @default.
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- W4223451350 date "2022-05-01" @default.
- W4223451350 modified "2023-10-16" @default.
- W4223451350 title "Porous aza-doped graphene-analogous 2D material a unique catalyst for CO2 conversion to formic-acid by hydrogenation and electroreduction approaches" @default.
- W4223451350 cites W1964817163 @default.
- W4223451350 cites W1965362556 @default.
- W4223451350 cites W1977169396 @default.
- W4223451350 cites W1987004950 @default.
- W4223451350 cites W2004117188 @default.
- W4223451350 cites W2007395042 @default.
- W4223451350 cites W2016168218 @default.
- W4223451350 cites W2022085321 @default.
- W4223451350 cites W2025145046 @default.
- W4223451350 cites W2039786475 @default.
- W4223451350 cites W2040306273 @default.
- W4223451350 cites W2065308677 @default.
- W4223451350 cites W2079105963 @default.
- W4223451350 cites W2083222334 @default.
- W4223451350 cites W2092157292 @default.
- W4223451350 cites W2105685140 @default.
- W4223451350 cites W2110415735 @default.
- W4223451350 cites W2118228274 @default.
- W4223451350 cites W2122427541 @default.
- W4223451350 cites W2167035995 @default.
- W4223451350 cites W2169897770 @default.
- W4223451350 cites W2195575973 @default.
- W4223451350 cites W2201132181 @default.
- W4223451350 cites W2319830194 @default.
- W4223451350 cites W2325390805 @default.
- W4223451350 cites W2328919645 @default.
- W4223451350 cites W2331423137 @default.
- W4223451350 cites W2511433364 @default.
- W4223451350 cites W2524787949 @default.
- W4223451350 cites W2557861838 @default.
- W4223451350 cites W2564427596 @default.
- W4223451350 cites W2590687030 @default.
- W4223451350 cites W2602474847 @default.
- W4223451350 cites W2621982058 @default.
- W4223451350 cites W2722013064 @default.
- W4223451350 cites W2737542901 @default.
- W4223451350 cites W2741085339 @default.
- W4223451350 cites W2741649882 @default.
- W4223451350 cites W2759976184 @default.
- W4223451350 cites W2762985090 @default.
- W4223451350 cites W2770355995 @default.
- W4223451350 cites W2774889379 @default.
- W4223451350 cites W2804235153 @default.
- W4223451350 cites W2809016592 @default.
- W4223451350 cites W2902801313 @default.
- W4223451350 cites W2906305663 @default.
- W4223451350 cites W2912489418 @default.
- W4223451350 cites W2914799198 @default.
- W4223451350 cites W2918009072 @default.
- W4223451350 cites W2970389637 @default.
- W4223451350 cites W2988250264 @default.
- W4223451350 cites W2990950642 @default.
- W4223451350 cites W2993391344 @default.
- W4223451350 cites W3007475430 @default.
- W4223451350 cites W3012756909 @default.
- W4223451350 cites W3014491074 @default.
- W4223451350 cites W3017217753 @default.
- W4223451350 cites W3034272682 @default.
- W4223451350 cites W3041122311 @default.
- W4223451350 cites W3080795396 @default.
- W4223451350 cites W3090700535 @default.
- W4223451350 cites W3092638311 @default.
- W4223451350 cites W3096959671 @default.
- W4223451350 cites W3103006154 @default.
- W4223451350 cites W3109866176 @default.
- W4223451350 cites W3154409837 @default.
- W4223451350 cites W3163332726 @default.
- W4223451350 cites W3164208631 @default.
- W4223451350 cites W3174441580 @default.
- W4223451350 cites W3187971596 @default.
- W4223451350 cites W3191726040 @default.
- W4223451350 cites W3204612348 @default.
- W4223451350 cites W3216571685 @default.
- W4223451350 cites W3217443358 @default.
- W4223451350 cites W4200263679 @default.
- W4223451350 cites W4210404498 @default.
- W4223451350 cites W4212866944 @default.
- W4223451350 doi "https://doi.org/10.1016/j.mcat.2022.112285" @default.
- W4223451350 hasPublicationYear "2022" @default.
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