Mechanism and modeling of the formation of gaseous alkali sulfates

PDF Version Also Available for Download.


Article on the mechanism and modeling of the formation of gaseous alkali sulfates.

Physical Description

18 p.

Creation Information

Glarborg, Peter & Marshall, Paul April 2005.


This article is part of the collection entitled: UNT Scholarly Works and was provided by UNT College of Arts and Sciences to Digital Library, a digital repository hosted by the UNT Libraries. It has been viewed 183 times . More information about this article can be viewed below.


People and organizations associated with either the creation of this article or its content.



Provided By

UNT College of Arts and Sciences

The UNT College of Arts and Sciences educates students in traditional liberal arts, performing arts, sciences, professional, and technical academic programs. In addition to its departments, the college includes academic centers, institutes, programs, and offices providing diverse courses of study.

Contact Us


Descriptive information to help identify this article. Follow the links below to find similar items on the Digital Library.

Degree Information


Article on the mechanism and modeling of the formation of gaseous alkali sulfates.

Physical Description

18 p.


Abstract: The formation of gaseous alkali sulfates is known to yield aerosols and may also contribute to deposition and corrosion in the combustion of solid fuels such as biomass. In the present work a model for the gaseous sulfation of alkali hydroxide (AOH) and alkali chloride (A Cl) is developed. It relies on a detailed chemical kinetic model for the high-temperature gas-phase interaction between alkali metals, the O/H radical pool, and chlorine/sulfur species. Thermodynamic properties of a number of potassium and sodium species have been estimated from Gaussian 3 ab initio calculations. Particular attention is paid to alkali hydrogen sulfates and alkali oxysulfur chlorides as potential gas-phase precursors of A2A2SO4. Rate constants have been drawn from the literature, from analogy with known reactions, or from QRRK theory. A detailed reaction mechanism for sulfation is proposed. The alkali transformations proceed by a number of molecule–molecule reactions, which can be expected to exhibit ionic behavior. The sulfation is initiated by oxidation of SO2 to SO3. Sulfur trioxide subsequently recombines rapidly with AOH or ACl to form an alkali hydrogen sulfate, AHSO4, or an alkali oxysulfur chloride, ASO3Cl. According to the present work, both of these complexes are sufficiently stable in the gas phase to act as precursors for alkali sulfate. Alkali hydrogen sulfate and alkali oxysulfur chloride are subsequently converted to alkali sulfate in fast shuffle reactions such as ASO3Cl + H2O→AHSO4 + HCl and AHSO4+A Cl→A2→A2SO4 + HCl. Modeling predictions compare favorably with the experimental results of K. Iisa et al. [Energy Fuels 13 (1999) 1184–1190] on the gas-phase sulfation of potassium chloride at 1373 K. They investigated the degree of sulfation of KCl in a gaseous mixture of SO2 + O2 + H2O + N2 as a function of reaction time and gas composition in an entrained flow reactor. The modeling predictions are not sensitive to the estimated properties in the alkali subset (thermodynamic data, rate constants) within the assigned error limits; the predicted degree of sulfation is influenced mainly by the rate of oxidation of SO2 and the production of chain carriers in the system.

Copyright © 2005 Elsevier Science Ltd., all rights reserved.


  • Combustion and Flame, 2005, New York: Elsevier Science Ltd., pp. 22-39


Item Type


Unique identifying numbers for this article in the Digital Library or other systems.

Publication Information

  • Publication Title: Combustion and Flame
  • Volume: 141
  • Issue: 1-2
  • Page Start: 22
  • Page End: 39
  • Pages: 18
  • Peer Reviewed: Yes


This article is part of the following collection of related materials.

UNT Scholarly Works

Materials from the UNT community's research, creative, and scholarly activities and UNT's Open Access Repository. Access to some items in this collection may be restricted.

What responsibilities do I have when using this article?


Dates and time periods associated with this article.

Creation Date

  • April 2005

Added to The UNT Digital Library

  • March 25, 2015, 3:07 p.m.

Description Last Updated

  • April 1, 2015, 3:58 p.m.

Usage Statistics

When was this article last used?

Yesterday: 0
Past 30 days: 0
Total Uses: 183

Interact With This Article

Here are some suggestions for what to do next.

Start Reading

PDF Version Also Available for Download.

International Image Interoperability Framework

IIF Logo

We support the IIIF Presentation API

Glarborg, Peter & Marshall, Paul. Mechanism and modeling of the formation of gaseous alkali sulfates, article, April 2005; [New York, New York]. ( accessed July 22, 2018), University of North Texas Libraries, Digital Library,; crediting UNT College of Arts and Sciences.