Adsorption mechanism of H2S and CH3SH on Fe(110) surface: A density functional theory study
Volume: 135, Pages: 114938 - 114938
Published: Jan 1, 2022
Abstract
Based on the first-principles method of density functional theory (DFT), the adsorption properties, bond strength and electronic structure of two sulfur-containing compounds (H2S and CH3SH) in oil and natural gas were analyzed by means of adsorption energy, partial density of states (PDOS) and charge difference density. The adsorption energy of H2S and CH3SH molecules on the LB site of Fe (110) surface is the lowest. Their adsorption energies...
Paper Details
Title
Adsorption mechanism of H2S and CH3SH on Fe(110) surface: A density functional theory study
Published Date
Jan 1, 2022
Volume
135
Pages
114938 - 114938
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