Structural Chemistry

, Volume 30, Issue 6, pp 2419–2428 | Cite as

Exploration of H2S capture by alkanolamines

  • Xue Song
  • Yingming Zhang
  • Chuan Wu
  • Xia Sheng
  • Hailiang ZhaoEmail author
Original Research


H2S is a kind of impurity in the alternative energy resource of biogas and landfill gas. Among the removal methods, absorption by alkanolamines is the commonly accepted and widely used ones. This is due to the efficient regeneration. In this study, the absorption mechanism of H2S by two alkanolamines, namely diethanolamine (DEA) and N-methyldiethanolamine (MDEA), was proposed in a different way and analyzed by DFT calculations. The structural, energetic, red shifts and topological analysis of the most stable structures were then investigated. The values of electron densities and Laplacian densities at the bond critical points fall in the range of a hydrogen bond. Two kinds of hydrogen bonds S–H···N and O–H···S formed between H2S and DEA/MDEA are considered to be the driving forces during the absorption process. Thus, it can be known that H2S can act as both a hydrogen bond acceptor and a donor. Besides, the S–H···N hydrogen bond is much stronger than the O–H···S hydrogen bond. According to the change rules of Gibbs energies, the formation of hydrogen bond becomes difficult with increasing temperature and deceasing pressure. The absorption mechanism of H2S captured by alkanolamines via hydrogen bond interaction provides a novel theoretical direction for further study.


H2Alkanolamines Hydrogen bond AIM DFT 


Funding information

This research has been financially supported by the Henan University of Technology under grant number: 2018BS046 and the National Natural Science Foundation of China under grant number: 21607037. We also thank the High Performance Computing Centre of Shandong University for providing Gaussian 09 software package and high-performance computation.

Compliance with ethical standards

Conflict of interest

The authors declare that they have no conflicts of interest.


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Authors and Affiliations

  1. 1.College of Chemistry, Chemical and Environmental EngineeringHenan University of TechnologyZhengzhouChina
  2. 2.State Grid Henan Electric Power Research InstituteZhengzhouChina

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