Simultaneous N2O Reduction and CO Oxidation over Pristine and Doped Molybdenum Phosphide (001) Surfaces: A Density Functional Theory Study

Document Type

Article

Publication Date

2-22-2024

Department

Department of Physics

Abstract

A spin-polarized density functional study has been performed to evaluate the favorability of reduction of N2O by oxidation of CO using pristine and doped molybdenum phosphide (MoP) as a catalytic surface. The stepwise mechanism, which comprises 4 steps, N2O dissociation (the rate-determining step), N2 desorption, CO oxidation, and CO2 desorption, has been explored in detail. Adsorption energy, charge transfer, relative energy, energy band structure, and projected density of states plots offer deeper insights into the simultaneous reduction and oxidation of N2O and CO, respectively. Four 3d transition metals have been considered for doping the MoP surface to further improve its catalytic performance. The energy barriers of N2O dissociation and CO oxidation over pristine and Cr-doped MoP surfaces have been evaluated and compared to those of previously reported catalysts. The activation of the N2O molecule that facilitates the breaking of the N-O bond is identified as the rate-determining step. Low desorption energy for the removal of the final products (N2 and CO2) ensures easy regeneration of the catalyst surface. The study offers ample evidence to exploit the Cr-doped MoP surface for simultaneous abatement of harmful N2O and CO gases by their respective conversion into N2 and CO2.

Publication Title

Journal of Physical Chemistry C

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