Mechanism study of metallic chromium and iron effects on the catalytic gasification reactivity of coke via experiments combined with density functional theory

Ruisong Tan, Guofang Xu, Xiangjun Liu, Bo Song and Haijuan Wang

Energy, 2025, vol. 331, issue C

Abstract: To clarify the catalytic gasification mechanisms of metallic chromium and iron during prereduction and smelting reactions in submerged arc furnaces (SAFs), non-isothermal thermogravimetry and density functional theory (DFT) were employed to investigate the catalytic gasification characteristics, reaction kinetics, and CO2 interaction mechanisms on Cr(110) and Fe(110) surfaces. Both metallic chromium and iron shifted the carbon conversion curve to lower temperatures; these results indicated a catalytic effect and enhanced gasification reactivity. Kinetic analysis demonstrated that the random pore model (RPM) provided a better fit for describing the catalytic gasification process than the volumetric model (VM) and unreacted core model (URCM). DFT calculations revealed that the orbital energies of chemisorbed CO2 on the Cr(110) and Fe(110) surfaces shifted below the Fermi level; combined with the analysis of microstructure and charge transfer, this indicated that CO2 molecules exhibit a stronger interaction ability with the Cr(110) and Fe(110) surfaces and are effectively activated on these surfaces.

Keywords: Coke gasification; Metallic chromium and iron metal; Catalytic kinetics; DFT calculations (search for similar items in EconPapers)
Date: 2025
References: Add references at CitEc
Citations:

Downloads: (external link)
http://www.sciencedirect.com/science/article/pii/S0360544225025642
Full text for ScienceDirect subscribers only

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:eee:energy:v:331:y:2025:i:c:s0360544225025642

DOI: 10.1016/j.energy.2025.136922

Access Statistics for this article

Energy is currently edited by Henrik Lund and Mark J. Kaiser

More articles in Energy from Elsevier
Bibliographic data for series maintained by Catherine Liu ().