Article Dans Une Revue Electronic Structure Année : 2021

Electronic states and metallic character of carbide Co/MoS 2 catalytic interface

Oscar A López-Galán
  • Fonction : Auteur
Manuel Ramos
Brenda Torres
  • Fonction : Auteur
Russell R Chianelli
  • Fonction : Auteur

Résumé

We report computer assisted density functional theory computations of electronic states in carbide Co9S8/MoS2 interface model. The interface model was previously proposed using crystallographic information from experimental high-resolution TEM observations; and directly observed by insitu heating to confirm carbon deposit occurs at the sulfur edge of Co9S8/MoS2 which creates a thin carbide layer. In here, the total energy for carbon adsorption results eight times more favorable to occur at sulfur edge in comparison to molybdenum or cobalt replacement by permutation of carbon atoms as contained in C, CH, CH2 species by exothermic energies. Amorphous carbon excites 2pz orbitals as observed on Density of States near FE level, and 13% decreased in terms of charge carriers available, causing to decrease its chemical catalytic reactivity and MoS2 slabs bending, as carbon starts to accumulate at the sulfur edge, is attributed to charge distribution around the adsorption site caused by the foreign atoms, confirmed by electron density plots, that acts as "electron traps". This helps us concluding that carbon replacement can induce change of selectivity in direct desulfurization pathway (DDS).

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hal-03441563 , version 1 (22-11-2021)

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Oscar A López-Galán, Manuel Ramos, G. Berhault, Brenda Torres, Russell R Chianelli. Electronic states and metallic character of carbide Co/MoS 2 catalytic interface. Electronic Structure, 2021, 3 (2), pp.025002. ⟨10.1088/2516-1075/abf62c⟩. ⟨hal-03441563⟩
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