A DFT study of the adsorption energy and electronic interactions of the SO2 molecule on a CoP hydrotreating catalyst

Daniel Bahamon; Malathe Khalil; Abderrezak Belabbes; Yasser Alwahedi; Lourdes F. Vega; Kyriaki Polychronopoulou

doi:10.1039/C9RA10634K

A DFT study of the adsorption energy and electronic interactions of the SO₂ molecule on a CoP hydrotreating catalyst†

Daniel Bahamon,‡^abc Malathe Khalil,‡^bd Abderrezak Belabbes,^bd Yasser Alwahedi,^ab Lourdes F. Vega*^abc and Kyriaki Polychronopoulou*^bd

Author affiliations

* Corresponding authors

^a Department of Chemical Engineering, Khalifa University, P. O. Box 127788, Abu Dhabi, UAE
E-mail: lourdes.vega@ku.ac.ae

^b Center on Catalysis and Separation (CeCaS), Khalifa University, P. O. Box 127788, Abu Dhabi, UAE
E-mail: kyriaki.polychrono@ku.ac.ae

^c Research and Innovation Center on CO2 and H2 (RICH), Khalifa University, P. O. 127788, Abu Dhabi, UAE

^d Department of Mechanical Engineering, Khalifa University, P. O. Box 127788, Abu Dhabi, UAE

Abstract

The adsorption energy and electronic properties of sulfur dioxide (SO₂) adsorbed on different low-Miller index cobalt phosphide (CoP) surfaces were examined using density functional theory (DFT). Different surface atomic terminations and initial molecular orientations were systematically investigated in detail to determine the most active and stable surface for use as a hydrotreating catalyst. It was found that the surface catalytic reactivity of CoP and its performance were highly sensitive to the crystal plane, where the surface orientation/termination had a remarkable impact on the interfacial chemical bonding and electronic states toward the adsorption of the SO₂ molecule. Specifically, analysis of the surface energy adsorption revealed that SO₂ on Co-terminated surfaces, especially in (010), (101) and (110) facets, is energetically more favorable compared to other low index surfaces. Charge density difference, density of states (DOS) and Gibbs free energy studies were also carried out to further understand the bonding mechanism and the electronic interactions with the adsorbate. It is anticipated that the current findings will support experimental research towards the design of catalysts for SO₂ hydrodesulfurization based on cobalt phosphide nanoparticles.

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Article information

DOI: https://doi.org/10.1039/C9RA10634K
Article type: Paper
Submitted: 17 Dec 2019
Accepted: 16 Dec 2020
First published: 13 Jan 2021
This article is Open Access

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RSC Adv., 2021,11, 2947-2957

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A DFT study of the adsorption energy and electronic interactions of the SO₂ molecule on a CoP hydrotreating catalyst

D. Bahamon, M. Khalil, A. Belabbes, Y. Alwahedi, L. F. Vega and K. Polychronopoulou, RSC Adv., 2021, 11, 2947 DOI: 10.1039/C9RA10634K

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