Effect of anion reorientation on proton mobility in the solid acids family CsHy XO4 (X = S, P, Se, y = 1, 2) from ab initio molecular dynamics simulations

Physical Chemistry Chemical Physics : PCCP
Christian Dreßler, Daniel Sebastiani

Abstract

The high temperature phases of the solid acids CsHSeO4, CsHSO4 and CsH2PO4 show extraordinary high proton conductivities, while the low temperature phases do not conduct protons at all. We systematically investigate proton dynamics in the low and high temperature phases of these compounds by means of ab initio molecular dynamics simulations in order to develop a general picture of the proton transfer mechanism. For all of these compounds, proton conduction follows a Grotthuss mechanism via a combined proton transfer and subsequent structural reorientation of the environment. We demonstrate that the drastically reduced conductivity of the low temperature phases is caused by a highly ordered, rigid hydrogen bond network, while efficient long range proton transfer in the high temperature phases is enabled by the interplay of high proton transfer rates and frequent anion reorientation. Furthermore, we present a simple descriptor for the quantitative prediction of the diffusion coefficient within the solid acids family. As a side result, we show that the rate of the most elementary proton hopping reaction depends on the heavy-atom configuration of the nearest atoms in a ubiquitous manner, and is in turn almost independent from the g...Continue Reading

References

Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Apr 20, 2001·Nature·S M HaileR B Merle
Nov 25, 2003·Science·Dane A BoysenSossina M Haile
Mar 1, 2007·Faraday Discussions·Sossina M HaileTetsuya Uda
Sep 25, 2007·The Journal of Chemical Physics·Joost VandeVondele, Jürg Hutter
Jun 4, 2008·Physical Review Letters·John P PerdewKieron Burke
Jun 24, 2010·The Journal of Chemical Physics·Jun ChengMichiel Sprik
Jul 19, 2011·Journal of Chemical Information and Modeling·Martin Brehm, Barbara Kirchner
Mar 8, 2012·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Marie-Pierre GaigeotMarialore Sulpizi
Nov 5, 2014·Accounts of Chemical Research·Jun ChengMichiel Sprik
Oct 29, 2015·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Barbara KirchnerOldamur Hollóczki
Nov 21, 2015·Journal of Chemical Theory and Computation·Gabriel KabbeDaniel Sebastiani
Jun 14, 2011·Journal of Chemical Theory and Computation·Martina MangoldJochen Blumberger
Mar 9, 2010·Journal of Chemical Theory and Computation·Jun Cheng, Michiel Sprik
Feb 3, 2016·Inorganic Chemistry·András StirlingMarco Bernasconi
Aug 10, 2016·The Journal of Physical Chemistry Letters·Matti Hellström, Jörg Behler
Mar 16, 2017·The Journal of Physical Chemistry Letters·Vanessa QuarantaJörg Behler
Apr 5, 2017·The Journal of Physical Chemistry. B·Matti Hellström, Jörg Behler
May 10, 2018·ChemSusChem·Johannes IngenmeyBarbara Kirchner
Jun 27, 2019·The Journal of Physical Chemistry Letters·Chao ZhangMichiel Sprik

❮ Previous
Next ❯

Citations

May 3, 2020·The Journal of Chemical Physics·M BrehmB Kirchner

❮ Previous
Next ❯

Methods Mentioned

BETA
X-ray
neutron scattering

Software Mentioned

CP2K
Travis
AIMD

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.

Related Papers

Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics
T MasłowskiA Kuronen
The Journal of Chemical Physics
William B CarpenterAndrei Tokmakoff
Journal of Chemical Information and Modeling
Themis Lazaridis, Gerhard Hummer
© 2021 Meta ULC. All rights reserved