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  • 09월 23일 17시 이후 : 초록수정 불가능, 일정확인 및 검색만 가능

제126회 대한화학회 학술발표회 및 총회 Computational study of self-assembled copper halide polymer nanowires: structure, properties, and applications

2020년 9월 18일 17시 30분 13초
PHYS3-3 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
화 16시 : 10분
Physical Chemistry - Recent Theoretical and Computer Simulation Studies of Macromolecules
저자 및
Kahyun Hur
Computational Science Research Center, Korea Institute of Science and Technology, Korea
Metal halide polymers are coordination polymers comprising of only metal and halogen atoms in the main backbone. The polymers have been extensively studied for decades, but their studies have been focused on synthesis and structure characterization, and materials properties and applications of metal halide polymers have been rarely investigated. We computationally studied recently reported copper halide polymers that can be readily synthesized in large quantities. The polymer self-assembles into a well-defined one-dimensional nanostructure and exhibits unique chemical and physical properties. Copper halide polymer nanowires have sub-nanometer pores that can absorb various metal ions and promote their catalytic activities as a single-atom support for electrochemical processes. Density functional theory calculations reveal the formation mechanism of copper halide polymer nanowires and the underlying physics of the unique electron transport properties of copper halide polymers. Molecular dynamics and grand canonical Monte Carlo simulations further demonstrate promising applications of metal halide polymers for water treatment, energy storage, and nanoreactors.