A DFT study of the adsorption energy and electronic interactions of the SO2 molecule on a CoP hydrotreating catalyst-Reference-Cited by-同舟云学术

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

Published:2021 Issue:5 Volume:11 Page:2947-2957
ISSN:2046-2069
Container-title:RSC Advances
language:en
Short-container-title:RSC Adv.

Author:

Bahamon Daniel¹²³⁴⁵,Khalil Malathe⁵²³⁴⁶,Belabbes Abderrezak⁵²³⁴⁶,Alwahedi Yasser¹²³⁴⁵,Vega Lourdes F.¹²³⁴⁵,Polychronopoulou Kyriaki⁵²³⁴⁶

Affiliation:

1. Department of Chemical Engineering

2. Khalifa University

3. Abu Dhabi

4. UAE

5. Center on Catalysis and Separation (CeCaS)

6. Department of Mechanical Engineering

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).

Funder

Khalifa University of Science, Technology and Research

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemical Engineering,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2021/RA/C9RA10634K

Reference87 articles.

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4. Research on inhibitors and hindered groups in ultra-deep hydrodesulfurization based on density functional theory

5. Pathways for SO2dissociation on Cu(100): density functional theory

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