Proton Hopping Conductivity in Quasi-One-Dimensional Hydrogen-Bonded Chains

Pavlenko, N. I.

doi:10.1002/(sici)1521-3951(200003)218:1<295::aid-pssb295>3.0.co;2-c

Cited by 8 publications

(2 citation statements)

References 6 publications

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“…To describe correctly the proton transport process, we employ here a two-stage proton transport model [22] incorporating quantum effects such as proton tunnelling and zero-point vibration energy. In earlier papers [23][24][25] we applied the two-stage model to analyse the effect of coupling between protons and molecular group vibrations on proton conductivity in infinite H-bonded chains and proton-conducting planes. In particular, it was shown that the proton-lattice vibration interactions induce structural instabilities and charge ordering in a system [23], whereas the Grotthuss-type transport mechanism manifests itself in nontrivial temperature and frequency dependences of the proton conductivity [24][25][26].…”

Section: Introductionmentioning

confidence: 99%

Proton wires in an electric field: the impact of the Grotthuss mechanism on charge translocation

Pavlenko¹

2002

J. Phys.: Condens. Matter

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We present the results of the modeling of proton translocation in finite H-bonded chains in the framework of two-stage proton transport model. We explore the influence of reorientation motion of protons, as well as the effect of electric field and proton correlations on system dynamics. An increase of the reorientation energy results in the transition of proton charge from the surrounding to the inner water molecules in the chain. Proton migration along the chain in an external electric field has a step-like character, proceeding with the occurrence of electric field threshold-type effects and drastic redistribution of proton charge. Electric field applied to correlated chains induces first a formation of ordered dipole structures for lower field strength, and than, with a further field strength increase, a stabilization of states with Bjerrum D-defects. We analyze the main factors responsible for the formation/annihilation of Bjerrum defects showing the strong influence of the complex interplay between reorientation energy, electric field and temperature in the dynamics of proton wire.

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Section: Introductionmentioning

confidence: 99%

Proton wires in an electric field: the impact of the Grotthuss mechanism on charge translocation

Pavlenko¹

2002

J. Phys.: Condens. Matter

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“…It has been reported both experimentally and theoretically that ionic conduction in a wide variety of hydrogen-bonded compounds (such as biological objects or superionic conductors) is carried out almost entirely by mobile protons. 27 The proton-transfer process in many cases proceeds in the framework of the twostage Grotthuss mechanism which involves the intrabond proton tunnelling within a hydrogen bridge (swing mode in our case) and further intermolecular proton motion due to breaking of the longer half of the hydrogen bond, reorienting of the molecular group with the proton, and formation of a new hydrogen bond (stretch mode in our case).…”

Section: Models and Computational Settingsmentioning

confidence: 95%

Energy Barrier of Proton Transfer in 3d Transition Metal-Doped Boehmite

Yang

Xie

et al. 2021

J. Phys. Chem. C

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The crystal structure of boehmite contains a large number of hydrogen-bond chains, which are deemed protontransfer channels that are essential for proton-exchange-membrane materials. The efficiency of proton transfer along these chains is expected to change with the nearby chemical environment, whereas the dependency remains largely unknown. In this study we calculate energy barriers of proton transfer along hydrogenbond chains of 3d transition metal-doped boehmite, using the nudged elastic band method based on density functional theory. Eight 3d transition metals from Sc to Ni are considered with variable doping concentrations from 1/12 to 1/4. Our results show that the energy barriers vary largely with dopant types and concentrations. Ti dopant consistently reduces the energy barrier by up to 2.5 kJ mol −1 compared to pure boehmite. It is found that short hydrogen-bond lengths are generally associated with low energy barriers, and this enables us to search for potential proton conductors in materials of similar structures.

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Pressure-induced H-transfers in the networks of hydrogen bonds

Katrusiak

2001

Frontiers of High Pressure Research II: Application of High Pressure to Low-Dimensional Novel Electronic Materials

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Proton Hopping Conductivity in Quasi-One-Dimensional Hydrogen-Bonded Chains

Cited by 8 publications

References 6 publications

Proton wires in an electric field: the impact of the Grotthuss mechanism on charge translocation

Proton wires in an electric field: the impact of the Grotthuss mechanism on charge translocation

Energy Barrier of Proton Transfer in 3d Transition Metal-Doped Boehmite

Pressure-induced H-transfers in the networks of hydrogen bonds

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