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Abstract
The selective reduction of nitro group in reactive substituents of Nitrobenzene is a substantial challenge for industrial applications and academia. Inspired by unique Lewis acid character and the malleable oxidation state of Iron element. Fe doped MoS2 exhibits excellent catalytic reduction activity and selectivity towards nitrobenzene. DFT calculations have shown that charge transfer between Fe and Mo atoms is crucial for promoting S2- adsorption and rapid conversion of nitrobenzene. The kinetic study revealed that the reaction is first order with respect to Nitrobenzene and second order with respect to sulphide ion. The turn over number (TON), turn over frequency (TOF) for Fe reaction center and activation energy of the reaction were calculated as 1,291,800 molAn/molFe, 86,120 hr-1 and 22.091 kJ.mol-1 respectively. 5 % Fe-MoS2 showed high stability in N2 flow and retained 100 % selectivity and 80 % of activity for 5 cycles.
Supplementary materials
Title
Selective chemical reduction of Nitrobenzene to Aniline by Fe doped 1T MoS2 nanozyme
Description
The selective reduction of nitro group in reactive substituents of Nitrobenzene is a substantial challenge for industrial applications and academia. Inspired by unique Lewis acid character and the malleable oxidation state of Iron element. Fe doped MoS2 exhibits excellent catalytic reduction activity and selectivity towards nitrobenzene. DFT calculations have shown that charge transfer between Fe and Mo atoms is crucial for promoting S2- adsorption and rapid conversion of nitrobenzene. The kinetic study revealed that the reaction is first order with respect to Nitrobenzene and second order with respect to sulphide ion. The turn over number (TON), turn over frequency (TOF) for Fe reaction center and activation energy of the reaction were calculated as 1,291,800 molAn/molFe, 86,120 hr-1 and 22.091 kJ.mol-1 respectively. 5 % Fe-MoS2 showed high stability in N2 flow and retained 100 % selectivity and 80 % of activity for 5 cycles.
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