Large scale quantum dynamics investigations on the sensing mechanism of H₂O, acetone, NO₂ and O₃ adsorption on the (MA)₂Pb(SCN)₂I₂ surface

Bing Zhang,Shijie Zhou,Lei Tong,Yinjie Liao,Juxia Yi, Yao Qi,Jianxi Yao

Physical Chemistry Chemical Physics（2019）

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摘要

The sensing mechanism of perovskite materials is described quantitively via bond breaking/formation and charge transfer analyses along with the dynamical processes.

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Large scale quantum dynamics investigations on the sensing mechanism of H2O, acetone, NO2 and O3 adsorption on the (MA)2Pb(SCN)2I2 surface

Large scale quantum dynamics investigations on the sensing mechanism of H₂O, acetone, NO₂ and O₃ adsorption on the (MA)₂Pb(SCN)₂I₂ surface