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Correlate phonon modes with ion transport via isotope substitution

Science China Chemistry 2023年第3期66卷 768-777页

作者： Yirong Gao Jianxing Huang Jun Cheng Shou-Hang Bo University of Michigan–Shanghai Jiao Tong University Joint Institute Shanghai Jiao Tong UniversityShanghai 200240China State Key Laboratory of Physical Chemistry of Solid Surface iChEMCollege of Chemistry and Chemical EngineeringXiamen UniversityXiamen 361005China Solid-State Battery Research Center Global Institute of Future TechnologyShanghai Jiao Tong UniversityShanghai 200240China School of Chemistry and Chemical Engineering Shanghai Jiao Tong UniversityShanghai 200240China

Understanding the correlations between lattice dynamics(phonons) and ion transport is important for improving the ionic conductivity of solid-state electrolytes. This understanding largely hinges on selective tuning or excitation of specific phonon modes without changing the chemical environments of atoms, which is, however, challenging to be achieved. In this work, we used ~6Li isotope substitution to selectively change the phonon properties associated with lithium, without introducing additional defects or disorders which would affect the ion transport properties. The changes in the phonon modes were then related to ion transport properties through impedance measurements and deep potential molecular dynamics simulations. Our results demonstrated that lower lithium vibration frequency leads to higher ionic conductivity and lower activation energy in the garnet solid-state electrolyte of Li_(6.4)La_(3)Zr_(1.4)Ta_(0.6)O_(12). We furthermore quantified the effect of lithium-related phonons on the migration entropy and attempt frequency, which would be difficult to be achieved otherwise. Our work suggests an effective isotope substitution method to decouple the effect of phonon modes to ion transport from that of other complex structural factors. The obtained insights can contribute to innovative understanding of ion transport in solids and strategies to optimize the ionic conductivity of solid-state electrolytes.

关键词： solid-state electrolytes phonon modes ion transport isotope substitution lattice dynamics

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Effect of reagent vibrational excitation and isotope substitution on the stereo-dynamics of the Ba+HF→BaF+H reaction

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Chinese Physics B 2011年第4期20卷 295-300页

作者：赵娟罗一 School of Pharmaceutical Science and Technology Dalian University of Technology

Based on an extended London-Eyring-Polanyi-Sato （LEPS） potential energy surface （PES）, the Ba q-HF reaction has been studied by the quasi-classical trajectory （QCT） method. The reaction integral cross section as a function of collision energy for the Ba q- HF --＊ BaF q- H reaction is presented and the influence of isotope substitution on the differential cross sections （DCSs） and alignments of the product＇s rotational angular momentum have also been studied. The results suggest that the integral cross sections increase with increasing collision energy, and the vibrational excitation of the reagent has great influence on the DCS. In addition, the product＇s rotational polarization is very strong as a result of heavy-heavy-light （HHL） mass combination, and the distinct effect of isotope substitution on the stereodynamics is also revealed.

关键词： quasi-classical trajectory method London-Eyring-Polanyi-Sato potential energy surface vibrational excitation of the reagent isotope substitution

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