01994nas a2200229   4500008004100000022001400041245010000055210006900155260000800224300001100232490000800243520116600251653001701417653003601434653003201470653004401502653002401546100002501570700001801595700002601613856012501639       2025                        eng d  a0016-236100aMimicking characteristics of cast iron for enhanced electrocatalytic dehydrogenation of methane0 aMimicking characteristics of cast iron for enhanced electrocatal  cFEB  a1336740 v3813 a<p>
	Enhancing the efficiency of methane dehydrogenation through chemical modification of electrocatalytic iron surfaces with impurities that resemble cast iron properties is demonstrated computationally using Density Functional Theory methodologies. Investigating methane dehydrogenation on thermally stable Fe surfaces with discrete planes and anchoring impurities such as Al, C, and Si minimized reduction barriers. Electrochemical treatment of methane on these robust surfaces yields clean hydrogen and carbon-based compounds, such as carbon nanomaterials and carbon black. As for the most efficient active sites for enhanced methane dehydrogenation, the active plane 100 with 5.5 % C impurities and 0.51 eV reduction barrier is determined to be the most dependable, followed by the active plane 110 with 5.5 % Si impurities and the lower 0.98 eV reduction barrier. Utilizing CI-NEB (Nudged Elastic Band), the dissociation barrier investigation established the electrolytic catalysts' performance. This work paves the way for experimentalists and demonstrates the economic viability of Fe-based catalysts for the Catalytic Dehydrogenation of Methane.</p>
10acarbon black10aDensity Functional Theory (DFT)10aDry methane reforming (DMR)10aElectrochemical methane dehydrogenation10aFe surface catalyst1 aVerma, Tushar, Singh1 aDevi, Nandini1 aKrishnamurty, Sailaja  uhttps://library.ncl.res.in/content/mimicking-characteristics-cast-iron-enhanced-electrocatalytic-dehydrogenation-methane