Ab initio simulation on Grotthuss mechanism

Jiahua Han, Hongtan Liu

Research output: Contribution to journalConference articlepeer-review


Ab initio simulations on Grotthuss mechanism have been carried out. Using the simulation results together with the existing experimental data, all the popular propositions for Grotthuss mechanism, including the one recently proposed by Noam [1], have been checked. Combining with the charge distribution calculation and the movement of the positive charge center inside the protonated water cluster during the proton diffusion process, only one mechanism is shown probable, while all the other proposed mechanisms are excluded. According to this probable mechanism, the high mobility of proton inside water is caused by the high diffusion rate of H5O2+, while the diffusion of H5O2+ is mainly induced by the thermal movement of water molecules at the second solvation shell of H 5O2+ cation and the Zundel polarization inside the cation ion. Furthermore, the external field and thermo-dynamic effects play important roles during the transport process by affecting the reorientation of water molecules at the neighborhood of the second solvation shell of H 5O2+ to induce the Zundel polarization and by providing the energy for the cleavage of the hydrogen bond between a newly formed water molecule and H5O2+ Because the weight (fraction) of H5O2+ among protonated water clusters decreases as temperature increases, this proposed mechanism is considered to play the dominant role only when temperature is below 572 K, above which, protons transport by other mechanisms become dominant.

Original languageEnglish (US)
Pages (from-to)449-453
Number of pages5
JournalAmerican Society of Mechanical Engineers, Advanced Energy Systems Division (Publication) AES
StatePublished - 2005
Event2005 ASME International Mechanical Engineering Congress and Exposition, IMECE - Orlando, FL, United States
Duration: Nov 5 2005Nov 11 2005

ASJC Scopus subject areas

  • Mechanical Engineering
  • Energy Engineering and Power Technology


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