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super-exchange effect induced by early 3d metal doping on NiFe_(2)O_(4)(001)surface for oxygen evolution reaction

Journal of Energy Chemistry 2023年第3期78卷 21-29,I0002页

作者： Shuhao Wang Xinyan Liu Xiang Chen Kamran Dastafkan Zhong-Heng Fu Xin Tan Qiang Zhang Chuan Zhao School of Chemistry The University of New South WalesSydneyNSW 2052Australia Beijing Key Laboratory of Green Chemical Reaction Engineering and Technology Department of Chemical EngineeringTsinghua UniversityBeijing 100084China Institute of Fundamental and Frontier Sciences University of Electronic Science and Technology of ChinaChengdu 611731SichuanChina Integrated Materials Design Laboratory Department of Applied MathematicsResearch School of PhysicsThe Australian National UniversityCanberraACT 2601Australia

Understanding the intrinsic activity of oxygen evolution reaction(OER) is crucial for catalyst *** date,different metal-doping strategies have been developed to achieve this,but the involving mechanisms remain ***,the electronic structure of the transition metal-doped NiFe_(2)O_(4)(001) surface is scrutinized for OER intrinsic activity using density functional theory *** 3d-orbital filling metals(Ti,V,Cr,Mn,and Co) are introduced as dopants onto A-and B-layers of the NiFe_(2)O_(4)(001) surface,and variation of oxidation states over Fe sites is observed on *** the magnetic moment and charge transfer of surface cation sites reveals that the variation of Fe oxidation states originates from the super-exchange effect and is influenced by the t2g-electron configuration of 3d metal *** trend governs the generation of highly-active Fe3+sites on the B-layer,the adsorption strength of OER intermediates,i.e.,*O and*OH,and therefore the intrinsic *** finding of super-exchange mechanism induced by 3d early metal doping offers insights into electronic structure tailoring strategies for improving the intrinsic activity of OER electrocatalysts.

关键词： Oxygen evolution reaction NiFe spinel Oxidation states super-exchange mechanism Density functional theory

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Toward High Performance Ambipolar Transport from super-exchange Perspective:Theoretical Insights for IID-based Copolymers

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Chinese Journal of Polymer Science 2022年第4期40卷 355-364页

作者： Wei-Na Zhang Xiao-Qian Wu Guo Wang Yu-Ai Duan Hua Geng Yi Liao Department of Chemistry Beijing Advanced Innovation Center for Imaging Theory and TechnologyCapital Normal UniversityBeijing 100048China

High-performance ambipolar charge transport materials can reduce the manufacturing cost of OFET and OPV devices,and simplify circuit design and device *** order to obtain ambipolar donor-acceptor(D-A)polymer,many efforts have been made through different donor and acceptor combination,halogenation or heteroatom ***,the influencing factor for charge transport polarity is still much *** on intra-chain super-exchange mechanism for D-A polymer,we found that the energy alignment of donor and acceptor moiety has large impact on charge transport *** the HOMO-LUMO(H-L)gap of the acceptor moiety is narrow,its HOMO/LUMO energy level both lie between the HOMO and LUMO of the donor moiety(sandwich-type energy alignment),and the corresponding D-A copolymers will be more likely ambipolar *** thus,take a narrow H-L gap thiazoleisoindigo(TzIID)acceptor as an example,we demonstrated that a series of TzIID based copolymers combined with wide H-L gap donor moieties can reveal ambipolar *** further predict several high performance ambipolar D-A copolymers(TzIID-TT etc.)with balanced electron and hole transport,whose effective mass(m_(e)^(*)=0.146 and m_(h)^(*)=0.128)is one of the smallest effective masses among ambipolar materials.

关键词： D-A copolymer Ambipolar super-exchange mechanism Charge transport

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Theoretical predictions Ultra-small Effective Mass Donor-Acceptor Copolymer from super-exchange Perspective

Theoretical predictions Ultra-small Effective Mass Donor-Acc...

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中国化学会第30届学术年会

作者： Changli cheng Hua Geng Yuanping Yi Zhigang Shuai Department of Chemistry Tsinghua University Institut of Chemistry Chinese Academy of Sciences

We have systematically studied the super-exchange coupling for a series of donor-acceptor polymers based on Density Functional *** found that long-range super-exchange mechamsm make donor-acceptor copolymer with ultra-small effective *** novel understanding enable us predict and design a variety of polymer semiconductor with high charge mobility.

关键词： Donor-Acceptor Copolymer super-exchange mechanism

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