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中国化学会第十届全国无机化学学术会议

作者：付强山东大学

Mononuclear metal species are widespread in enzymes and homogeneous catalysts. When such isolated single metal atoms are placed on a solid surface, they can also play an important role in heterogeneous catalysis. In the past few years, great attention has been paid to single-atom catalysts [1,2], not only because they can exhibit superior catalytic performance, but also, because they offer a novel way of maximizing the efficiency of utilizing atoms, which is especially desirable in the use of scarce metal elements like platinum. However, single atoms cannot work in isolation but need to be dispersed on suitable substrates. We have demonstrated that hybrid organic-inorganic perovskites ? the emerging candidates in solar-cell applications [3] ? are highly promising substrates for Pt single atom catalysts. Through systematic first-principles calculations [4], we found that single Pt atoms are stabilized on such substrates through a synergistic cooperation between covalent bond formation and charge transfer. The generated Pt sites possess excellent catalytic properties in CO oxidation and may be able to play a role in CO reduction. This work not only has promising consequences in single-atom catalysis but also sheds light on potential applications of hybrid perovskites as photocatalysts.

关键词： single-atom catalysis hybrid organic-inorganic perovskites CO oxidation density functional theory

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Chemical passivation of methylammonium fragments eliminates traps,extends charge lifetimes,and restores structural stability of CH_(3)NH_(3)PbI_(3) perovskite

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Nano Research 2022年第5期15卷 4765-4772页

作者： Xi Zhao Wei-Hai Fang Run Long Oleg V.Prezhdo College of Chemistry Key Laboratory of Theoretical&Computational Photochemistry of Ministry of EducationBeijing Normal UniversityBeijing 100875China Department of Chemistry University of Southern CaliforniaLos AngelesCalifornia 90089USA

hybrid organic-inorganic perovskites are currently considered the most promising next-generation photovoltaic ***,poor stability,arising from structural degradation under exposure to moisture,heat,and strong current,remains a critical challenge for their device *** ab initio nonadiabatic molecular dynamics,we demonstrate that methylamine fragments deriving from the dissociation of the methylammonium cation can undermine structural stability,produce deep hole traps,and decrease charge carrier lifetimes by 1-3 orders of *** stability and charge lifetime can be restored by methylamine passivation with chlorines,which withdraw electrons from the lone electron pair of methylamine and bring the trap levels down into the valence *** charge lifetime of the passivated system is even longer than that of the pristine *** simulations reveal the detailed microscopic mechanism underlying deterioration of perovskite performance due to molecular defects,and demonstrate an effective defect passivation strategy to obtain highly efficient and stable perovskite solar cells.

关键词： hybrid organic-inorganic perovskites structural stability methylammonium dissociation chlorine passivation time-domain density functional theory nonadiabati cmolecular dynamics

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