In the recent years, interest has grown in the development of anion exchange membranes (AEMs) for alkaline fuel cells, which have advantage over proton exchange membranes (PEM) fuel cells including cost and performance. In this work, we present molecular dynamics (MD) and first principles molecular dynamics (FPMD) studies to investigate transport mechanisms of OH- using quanternized multiblock copoly(arylene ether) (QPE) and poly (phthalazinone ether sulfone keton) (PPESK) anion exchange polymers. We report here Grotthus and vehicle mechanisms for OH- transport by molecular modeling. From our MD study for OH- diffusion in the QPE and PPESK, diffusion properties is comparable to experimental report and OH- transport mechanisms from FPMD simulation significantly differ with proton transport processes.
Article
| Sl. | Details |
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| 61 |
Journal Name: ECS Transactions, Publisher: Electrochemical Society, IF:0.7 |
| 62 |
Journal Name: Journal of Microsyst. Technologies, Publisher: Springer Nature IF:1.8 Abstract: For improving the tribological performance of hard disk drives, nanometer-thick perfluoropolyether (PFPE) lubricant films are generally treated with ultraviolet (UV) irradiation to bond them to the carbon overcoats of the disks. By modeling UV irradiation as an electron emission and attachment process, we investigate the UV bonding of nonfunctional PFPE Z and functional PFPE Zdol to hydrogenated and nitrogenated carbon surfaces with quantum chemical methods. Our calculation results show that, upon electron attachment, Z dissociates at its main chain to two fragments terminated by CF2CF2 and CF2O groups, whereas Zdol dissociates to a hydrogen fluoride and a fragment. The perfluoromethoxy oxygen in one of the Z fragments and the carbon radical and the hydrogen-truncated end group in the Zdol fragment interact strongly with sp2 and oxidized sites on carbon surfaces. Imine moieties on the CNx surface also contribute considerably to the UV bonding of Zdol. |
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Journal: Catalysis Today Publisher: Elsevier IF:5.3 Quartiles Ranking:Q1 |
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Abstract: In this article modeling of of hydrogen on Pd (1 1 1) surface by ultra-accelerated quantum chemical (UA-QCMD) was reported for the better understanding of the role of hydrogen vacancy for the dissociative adsorption of hydrogen. Here we have demonstrated and examined the isolated steps of hydrogen dissociative adsorption on Pd (1 1 1) surface. The direct observations of dissociative adsorption of hydrogen on Pd (1 1 1) surface (different vacancy models) were successfully simulated. From the analysis of the change of electronic structures and the dynamics of dissociative , we can conclude that divacancy sites are inactive for dissociative adsorption of hydrogen on Pd (1 1 1) surface. Our findings suggest that H2 dissociation on Pd (1 1 1) requires an ensemble of at least three hydrogen vacancies. |