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二维CrSe2/InN异质结中的Z型电荷转移机制:第一性原理研究
Z-Scheme Charge Transfer Mechanism in Two-Dimensional CrSe2/InN Heterojunction: A First-Principles Study
 [PDF]

闫凯慧
Modern Physics (MP) , 2026, DOI: 10.12677/mp.2026.164011
Abstract: 随着全球能源危机与环境污染问题的日益加剧,开发利用太阳能等可再生能源已成为可持续发展的关键路径。光催化技术通过半导体材料将太阳能转化为化学能,在分解水制氢、污染物降解等领域展现出巨大潜力。合理构建具备高效电荷分离和出色氧化还原能力的二维范德华异质结被认为是设计高效光催化剂的有效途径。在本文中,我们设计了一种新颖二维CrSe2/InN异质结构并基于第一性原理计算探讨了其光催化分解水的潜力。结果表明,CrSe2/InN异质结具有II型交错能带对齐特性,并表现出1.21 eV的直接带隙,在内建电场和能带弯曲的作用下,界面间载流子迁移方式遵循直接Z电荷转移机制。光吸收谱表明,CrSe2/InN异质结比InN和CrSe2单层表现出显著增强的可见光响应,太阳能到氢能(STH)转换效率达到13.33%。这些理论预测表明CrSe2/InN异质结在利用太阳能驱动水分解方面具有巨大应用潜力。
With the increasing global energy crisis and environmental pollution, the development and utilization of renewable energy sources such as solar energy have become critical pathways for sustainable development. Photocatalytic technology, which converts solar energy into chemical energy using semiconductor materials, has shown great potential in areas such as water splitting for hydrogen production and pollutant degradation. The rational construction of two-dimensional van der Waals heterostructures with efficient charge separation and excellent redox capability is considered an effective approach for designing high-performance photocatalysts. In this paper, we design a novel two-dimensional CrSe2/InN heterostructure and investigate its potential for photocatalytic water splitting based on first-principles calculations. The results show that the CrSe2/InN heterojunction exhibits a type-II staggered band alignment with a direct bandgap of 1.21 eV. Under the influence of the built-in electric field and band bending, the interlayer charge carrier migration follows a direct Z-scheme mechanism. Optical absorption spectra reveal that the CrSe2/InN heterostructure exhibits significantly enhanced visible-light response compared to InN and CrSe2 monolayers, achieving a solar-to-hydrogen (STH) conversion efficiency of 13.33%. These theoretical predictions suggest that the CrSe2/InN heterostructure holds great potential for solar-driven water splitting applications.
Fabrication of Novel Double Z-Scheme Photocatalyst WO3-Ag3PO4-Bi2WO6 with Excellent Visible Photocatalytic Activity
- , 2018,
Abstract: A novel ternary Z-scheme photocatalytic system containing Ag3PO4, WO3 and Bi2WO6 was prepared by a one-pot hydrothermal method. The WO3-Ag3PO4-Bi2WO6 photocatalyst was characterized by X-ray powder diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM), UV-vis diffuse reflection spectroscopy (DRS). Using Rhodamine B (RhB) as the target of elimination, WO3-Ag3PO4-Bi2WO6 exhibited outstanding photocatalytic compared with those of Bi2WO6 and WO3-Bi2WO6. The rate constants of photocatalytic degradation of RhB for WO3-Ag3PO4-Bi2WO6 (0.2:0.3:1) was 1.9 and 1.3 times that of pure Bi2WO6 and WO3-Bi2WO6. In this system, the efficient separation and migration of the photoinduced current carriers was realized through a double Z-scheme electron-transfer mechanism in which the Ag3PO4 and WO3 acted as electron donor. The Ag3PO4 served as a charge transmission bridge between the WO3 and the Bi2WO6, and the Z-scheme kept the electrons with high reducing capability in the conduction band (CB) of Bi2WO6 and the holes with high oxidation capability in the valence band (VB) of WO3, thereby enhancing the photocatalytic activity and stability of Ag3PO4. The present study provided a new perspective for enhancing photocatalytic and anti-photocorrosion performances in perishable photocatalysts for organic sewage and other environmental contamination treatments
Z‐Scheme Photocatalytic Systems for Promoting Photocatalytic Performance: Recent Progress and Future Challenges
Haijin Li,Wenguang Tu,Yong Zhou
- , 2016, DOI: 10.1002/advs.201500389
Abstract: Semiconductor photocatalysts have attracted increased attention due to their great potential for solving energy and environmental problems. The formation of Z‐scheme photocatalytic systems that mimic natural photosynthesis is a promising strategy to improve photocatalytic activity that is superior to single component photocatalysts. The connection between photosystem I (PS I) and photosystem II (PS II) are crucial for constructing efficient Z‐scheme photocatalytic systems using two photocatalysts (PS I and PS II). The present review concisely summarizes and highlights recent state‐of‐the‐art accomplishments of Z‐scheme photocatalytic systems with diverse connection modes, including i) with shuttle redox mediators, ii) without electron mediators, and iii) with solid‐state electron mediators, which effectively increase visible‐light absorption, promote the separation and transportation of photoinduced charge carriers, and thus enhance the photocatalytic efficiency. The challenges and prospects for future development of Z‐scheme photocatalytic systems are also presented
Mechanism and kinetics of the electrosorption of sulphate anions on the (111) face of silver
B. M. JOVIC,D. M. DRAZIC,V. D. JOVIC
Journal of the Serbian Chemical Society , 1999,
Abstract: The processes of adsorption of sulphate anions onto the (111) face of silver have been investigated by analysis of the cyclic voltammetry and potentiostatic pulse results. It was shown, by fitting the experimentally recorded q - E dependences, that the adsorption of anions follows Frumkin adsorption isotherm. The adsorbed structure was found to be less dense than expected for the dense packed anion monolayer and the process was characterized by high value of the interaction parameter and the Gibbs energy of adsorption (f = 16.5 and DG°ads,q->0 = - 64 kJ mol-1). From the slope of the Ep,a - log (c0) dependence it was concluded that complete charge transfer between the adsorbed anions and the silver substrate occurs. This is supported by the Ep,a - log v linear dependence in the region of high sweep rates (v > 10 V s-1) with rational value of line slope (~ 60 mV dec-1) which is possible only if the complete charge transfer reaction occurs. The electrosorption process of sulphate anions was found to be complex electrochemical reaction, taking place through three steps. It was proposed that the rate-determining step is the second step, i.e., the electrochemical formation of (SO4)ads species.
Optical Behaviour of ZnO/Au Nanojunctions
Shital V. Kahane,Darshana Y. Inamdar,Shailaja Mahamuni
Journal of Nano- and Electronic Physics , 2011,
Abstract: ZnO/Au nanojunctions were prepared by electrochemical method at room temperature. Nanojunction formation is vivid from appearance of ZnO and Au features in x-ray diffraction pattern. Optical absorption spectra reveal excitonic as well as surface plasmon resonance (SPR) feature in case of nanojunctions. Bleaching of the excitonic feature associated with the blue shift, is a signature of charge transfer from Au to ZnO at the interface of nanojunction. An increase in intensity of band edge luminescence and quenching of green emission indicates the passivation of surface defects due to formation of nanojunctions.
Incoherent Oscillations Accompanying Charge Separation in Photosynthetic Reaction Centers  [PDF]
A. G. Yakovlev, V. A. Shuvalov
Open Journal of Applied Sciences (OJAppS) , 2013, DOI: 10.4236/ojapps.2013.33B001
Abstract:

Early events of charge separation in reaction centers (RCs) of bacterial photosynthesis are modeled by kinetic equations with time-dependent rate constants. An illustrative case of regular motion along a “slow” coordinates leading to oscillations in the kinetics is examined. Different schemes of charge separation are investigated. A good fitting of experimental kinetics of native Rba. sphaeroides RCs is achieved in the five states model P*1BAHA↔P*2BAHA↔I↔P+HA↔P+BA with two excited states BAHA and BAHA and three charge separated states I, P+HA and P+BA (P is a primary electron donor, bacteriochlorophyll dimer, BA and HA are an electron acceptor, monomeric bacteriochlorophyll and bacteriopheophytin in active A-branch, respectively). In the model only the first excited state is directly populated by optical excitation. The emission of the two excited states is assumed to be at 905 and 940 nm, respectively. The intermediate state I is assumed to absorb at 1020 nm as well as the P+HA state. The model explains the deep oscillations in the kinetics of the stimulated emission and of the absorption. In the simpler schemes without the I state or with only one excited state the accordance with the experiment is achieved at unreal parameter values. A possible nature of the I and BAHA states and a possible incoherent nature of the oscillations are discussed.

Mechanisms of one-electron capture by slow He2+, C4+ and O6+ ions in collisions with CH4
Seredyuk, B.;McCullough, R. W.;Gilbody, H. B.;
Brazilian Journal of Physics , 2006, DOI: 10.1590/S0103-97332006000400003
Abstract: translational energy spectroscopy (tes) has been used to study one-electron capture by he2+, c4+, and o6+ ions in collisions with ch4 within the range 200 - 2000 ev amu-1. in each case the main collisions mechanisms and product channels have been identified. the measurements reveal significant differences in the way the dissociative and non-dissociative mechanisms contribute to electron capture. however, in all cases, the highly selective nature of the charge transfer process is confirmed in spite of the wide range of energy defects associated with possible product channels.
THE FISCAL MECHANISM. INFLUENCES.
Morar Ioan Dan,Bota-Moisin Anton Florin
Annals of the University of Oradea : Economic Science , 2008,
Abstract: Fiscal mechanism is part of the financial one, mechanism that refers to a large and difficult domain, namely the financial one. Fiscal mechanism’ functionality is defined by two components, namely by the level of conception that outlines the structure of the mechanism and on the other side, by the influences of the environment in which it exists. Technical procedures, the instruments and the modalities of taxes administration, fiscal charge itself and the human action marked by ideologies, customs and subjective compulsions are fluctuations that determine the functionality of fiscal mechanism.
Development of Impedimetric Biosensor for Total Cholesterol Estimation Based on Polypyrrole and Platinum Nanoparticle Multi Layer Nanocomposite  [PDF]
K. Singh, Ruchika Chauhan, Pratima R. Solanki, Tinku Basu
International Journal of Organic Chemistry (IJOC) , 2013, DOI: 10.4236/ijoc.2013.34038
Abstract:

A novel impedimetric biosensor was fabricated for total cholesterol sensing based on platinum nanoparticle and polypyrrole multilayer nanocomposite electrode. The Pt nanoparticles (PtNP) electrochemically deposited between two polypyrrole layers on indium tin oxide (ITO) glass plates (PtNP/PPY/ITO) have offered high-electroactive surface area and favourable microenvironment for immobilization of cholesterol esterase (ChEt) and cholesterol oxidase (ChOx) resulting in enhanced electron transfer between the enzyme system and the electrode. Impedimetric response studies of the ChEt-ChOx/PtNP/ITO nanobioelectrode exhibit improved linearity (2.5 × 10-4 to 6.5 × 10-3 M/l), low detection limit (2.5 × 10-4 M/l), fast response time (25 s), high sensitivity (196 Ω/mM/cm-2) and a low value of the Michaelis-Menten constant (Km, 0.2 M/l) with a regression coefficient of 0.997.

An Efficient Electric Charge Transfer Device for Intelligent Storage Units  [PDF]
Ahmed Rebbani, Omar Bouattane, Lhoucine Bahatti, Mimoun Zazoui
Open Journal of Energy Efficiency (OJEE) , 2014, DOI: 10.4236/ojee.2014.33006
Abstract: This paper deals with a dynamic analysis of an optimal technique used for direct electrical energy storage, where a concept of charge transfer between different electric storage units is used. This analysis is developed to seek for efficient and real time conditions to maintain optimal behavior for charge recovery from intermittent power sources in the field of renewable energies like solar and wind. The proposed analysis leads to elaborating a set of interesting states and conditions that allows the user to choose effective configuration parameters that lead to an optimal or near optimal charge transfer device. The proposed device is designed to ensure an optimal transfer of electric charges. It must be self-configured to retrieve and transfer the maximum energy from the sources to the storage units (Super-capacitors, batteries…). Some interesting results, by simulating the proposed device, are presented to show how this optimization problem can be viewed as a combinatorial one, where the optimization algorithm is asked to find the suitable switching combination to configure the device to be closest to the optimal charge recovery.
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