Plasmonic Switching: Hole Transfer Opens an Electron-Transfer Channel in Plasmon-Driven Reactions

Theoretically calculated mobility has revealed that BDT is a hole transfer material, which is in good agreement with experimental investigations. The BDT, NHBDT, and OBDT are predicted to be hole transfer materials in the C2/c space group. Comparatively, hole mobility of BHBDT is 7 times while electron mobility is 20 times higher than the BDT. The packing effect for BDT and designed crystals was investigated by various space groups. Generally, mobility increases in BDT and its analogues by changing the packing from space group C2/c to space groups P1 or . In the designed ambipolar material, BHBDT hole mobility has been predicted 0.774 and 3.460 cm2 Vs–1 in space groups P1 and , which is 10 times and 48 times higher than BDT (0.075 and 0.072 cm2 Vs–1 in space groups P1 and ), respectively. Moreover, the BDT behaves as an electron transfer material by changing the packing from the C2/c space group to P1 and .

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A carbon membrane-mediated CdSe and TiO2 nanofiber film for enhanced photoelectrochemical degradation of methylene blue

RSC Advances ◽

10.1039/d1ra01240a ◽

2021 ◽

Vol 11 (20) ◽

pp. 11872-11881

Author(s):

Xinye Zhang ◽

Xueyue Zhang ◽

Keting Feng ◽

Xiaoyun Hu ◽

Jun Fan ◽

...

Keyword(s):

Methylene Blue ◽

Electron Transfer ◽

Carbon Membrane ◽

Carrier Transfer ◽

Tio2 Nanofiber ◽

Transfer Channel ◽

Nanofiber Film ◽

Degradation Ability

A CdSe/C/TiO2 nanofiber film was prepared for enhanced photoelectrochemical degradation ability, and carbon membrane as a carrier-transfer-channel could promote electron transfer.

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Intramolecular Electron Transfer in Nonconjugated Polyenes

Zeitschrift für Naturforschung A ◽

10.1515/zna-1981-0813 ◽

1981 ◽

Vol 36 (8) ◽

pp. 859-867 ◽

Cited By ~ 1

Author(s):

Michael C. Böhm

Keyword(s):

Electron Transfer ◽

Perturbation Theory ◽

Unitary Transformation ◽

Intramolecular Electron Transfer ◽

Direct Transfer ◽

Matrix Elements ◽

Local Perturbations ◽

Transfer Channel ◽

Transfer Mechanisms ◽

Transport Type

AbstractThe probability of hole-propagation of initially prepared vacancies in 1,5-hexadiene (1) and 1,6-heptadiene (2) as well as the transfer mechanisms in 1 and 2 are studied by means of timedependent perturbation theory. Times of equibrilation of about 10-15 sec are calculated. Local perturbations in the π moieties are efficiently transmitted via CH-σ states while CC-σ functions and the direct transfer channel are less important. The theoretical key step consist in an unitary transformation of the canonical molecular orbitals (CMO's) with the diagonal Fock operator into a set of one-electron states forming a transport-type Fockian, FHT, where only a few matrix elements (between the evoluting orbitals and a set of messenger states) differ from zero.

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CdSe modified TiO2 nanotube arrays with Ag nanoparticles as electron transfer channel and plasmonic photosensitizer for enhanced photoelectrochemical water splitting

Journal of Physics D Applied Physics ◽

10.1088/1361-6463/aace47 ◽

2018 ◽

Vol 51 (30) ◽

pp. 305106 ◽

Cited By ~ 6

Author(s):

Enzhou Liu ◽

Peng Xue ◽

Jia Jia ◽

Xiaozhuo Zhang ◽

Zhen Ji ◽

...

Keyword(s):

Electron Transfer ◽

Water Splitting ◽

Ag Nanoparticles ◽

Tio2 Nanotube Arrays ◽

Tio2 Nanotube ◽

Photoelectrochemical Water Splitting ◽

Nanotube Arrays ◽

Transfer Channel

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A hybrid approach to simulation of electron transfer in complex molecular systems

Journal of The Royal Society Interface ◽

10.1098/rsif.2013.0415 ◽

2013 ◽

Vol 10 (87) ◽

pp. 20130415 ◽

Cited By ~ 57

Author(s):

Tomáš Kubař ◽

Marcus Elstner

Keyword(s):

Electron Transfer ◽

Density Functional ◽

Degrees Of Freedom ◽

Hybrid Approach ◽

Theoretical Description ◽

Model Systems ◽

Hole Transfer ◽

Model Calculations ◽

Hand Model ◽

Quantum Mechanical Treatment

Electron transfer (ET) reactions in biomolecular systems represent an important class of processes at the interface of physics, chemistry and biology. The theoretical description of these reactions constitutes a huge challenge because extensive systems require a quantum-mechanical treatment and a broad range of time scales are involved. Thus, only small model systems may be investigated with the modern density functional theory techniques combined with non-adiabatic dynamics algorithms. On the other hand, model calculations based on Marcus's seminal theory describe the ET involving several assumptions that may not always be met. We review a multi-scale method that combines a non-adiabatic propagation scheme and a linear scaling quantum-chemical method with a molecular mechanics force field in such a way that an unbiased description of the dynamics of excess electron is achieved and the number of degrees of freedom is reduced effectively at the same time. ET reactions taking nanoseconds in systems with hundreds of quantum atoms can be simulated, bridging the gap between non-adiabatic ab initio simulations and model approaches such as the Marcus theory. A major recent application is hole transfer in DNA, which represents an archetypal ET reaction in a polarizable medium. Ongoing work focuses on hole transfer in proteins, peptides and organic semi-conductors.

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Electron transfer across a thermal gradient

Proceedings of the National Academy of Sciences ◽

10.1073/pnas.1609141113 ◽

2016 ◽

Vol 113 (34) ◽

pp. 9421-9429 ◽

Cited By ~ 37

Author(s):

Galen T. Craven ◽

Abraham Nitzan

Keyword(s):

Electron Transfer ◽

Heat Transport ◽

Single Point ◽

State Theory ◽

Free Energy Surface ◽

Donor And Acceptor ◽

Transfer Channel ◽

Different Temperatures ◽

Donor Acceptor ◽

Open Electron

Charge transfer is a fundamental process that underlies a multitude of phenomena in chemistry and biology. Recent advances in observing and manipulating charge and heat transport at the nanoscale, and recently developed techniques for monitoring temperature at high temporal and spatial resolution, imply the need for considering electron transfer across thermal gradients. Here, a theory is developed for the rate of electron transfer and the associated heat transport between donor–acceptor pairs located at sites of different temperatures. To this end, through application of a generalized multidimensional transition state theory, the traditional Arrhenius picture of activation energy as a single point on a free energy surface is replaced with a bithermal property that is derived from statistical weighting over all configurations where the reactant and product states are equienergetic. The flow of energy associated with the electron transfer process is also examined, leading to relations between the rate of heat exchange among the donor and acceptor sites as functions of the temperature difference and the electronic driving bias. In particular, we find that an open electron transfer channel contributes to enhanced heat transport between sites even when they are in electronic equilibrium. The presented results provide a unified theory for charge transport and the associated heat conduction between sites at different temperatures.

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