Chemisorption on metals

Muscat, J.P.; Newns, D. M.

doi:10.1016/0079-6816(78)90005-9

Cited by 401 publications

(186 citation statements)

References 259 publications

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“…This effect is associated with the low occupancy of the semiconductor conduction band, which allows the electron transfer to occur mainly nearly the edge of the conduction band. For a metal/liquid interface, the electron transfer reaction happens largely at the Fermi energy, and the coupling strength between the metal electrode and the molecular acceptor can be characterized by 15,22 where ⌬(⑀) is evaluated at the Fermi energy. ⌬(⑀ f )/ប max has been then taken 15,45 as the criterion for distinguishing nonadiabatic from adiabatic reactions for a metal/liquid interface, 15 where max is the ''fastest phonon mode'' contributing to the electron transfer reaction.…”

Section: Discussionmentioning

confidence: 99%

On the theory of electron transfer reactions at semiconductor electrode/liquid interfaces

Gao

Georgievskii

Marcus

2000

The Journal of Chemical Physics

141

135

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Electron transfer reaction rate constants at semiconductor/liquid interfaces are calculated using the Fermi Golden Rule and a tight-binding model for the semiconductors. The slab method and a z-transform method are employed in obtaining the electronic structures of semiconductors with surfaces and are compared. The maximum electron transfer rate constants at Si/viologen 2ϩ/ϩ and InP/Me 2 Fc ϩ/0 interfaces are computed using the tight-binding type calculations for the solid and the extended-Hückel for the coupling to the redox agent at the interface. These results for the bulk states are compared with the experimentally measured values of Lewis and co-workers, and are in reasonable agreement, without adjusting parameters. In the case of InP/liquid interface, the unusual current vs applied potential behavior is additionally interpreted, in part, by the presence of surface states.

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Section: Discussionmentioning

confidence: 99%

On the theory of electron transfer reactions at semiconductor electrode/liquid interfaces

Gao

Georgievskii

Marcus

2000

The Journal of Chemical Physics

141

135

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“…In view of the recent development of theoretical work on the chemisorption problem [27,28], the present theory seems to be at a primitive stage. More detailed calculations from first principles are highly desirable.…”

Section: Discussionmentioning

confidence: 99%

“…we get from (24) and (25) (lB=T'qT = T'SCnC'T (27) which means that C|b can be computed directly from SB and CB without the detour over C. By the backtransformation (from (25))…”

Section: Cb' = C T (26)mentioning

confidence: 99%

Chemisorption of Ordered Overlayer on a Tight-Binding Metal Surface Two-Level Adsorbate

Masuda¹

1982

Zeitschrift Für Naturforschung A

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The chemisorption of a two-level (at E\ and E2) adsorbate on the (001) surface of a tightbinding metal is investigated using the Green's function formalism and the phase shift technique. The adorbital density of states (DOS)oa(£') as well as the change in the electronic DOS AN(E; Ei, E2) due to chemisorption are calculated for the ordered overlayers with c(2 x 2), p(2 x 1), p(2 X 2), p(4 X 1) and c(4 X 2) structures. It is assumed that the chemisorbed species sit over the twofold bridge site of the (001) surface of the model transition metal and have a ^-bonding interaction with the two substrate atoms. It is shown that the electronic states of the overlayers are very sensitive to the adsorbate coverage (0), adsorbate structure and adsorbate species (one level or two level adsorbates). Furthermore, it is shown that there are marked differences in the AQ(E) curves between the chemisorption of two level adsorbates AO(E; E\, E%) and that of single level adsorbates AQ(E; EI) + AQ(E; E2) (simulating the changes in the electronic DOS during the dissociation of diatomic molecules).

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“…The dimer of D35 and XY1 was optimized with the DFT//B3LYP/6-31 (d), the absorption spectra were calculated with TD-DFT//Cam-B3LYP/6-31 (d), and the intermolecular CT was estimated from Marcus theory [30]. The electron injection from dye to semiconductor was calculated with the Newns-Anderson model [31,32]. A 3D cube representation of photon-induced charge using different density was performed to investigate the electronic density change in the smaller molecular solar cell [33].…”

Section: Calculated Methodsmentioning

confidence: 99%

“…3D cube representation of CDD indicated that the first excited state of D35-TiO 2 is an ICT state, where the red electron was moved to the acceptor and surface of semiconductor, and the hole resided in the donor unit. Dynamic electron injection time can be estimated by the Newns-Anderson model [31,32], which was defined as:…”

Section: Intramolecular and Intermolecular Charge Transfer (Ct)mentioning

confidence: 99%

Characterizations of Efficient Charge Transfer and Photoelectric Performance in the Cosensitization of Solar Cells

Liu

Lin

et al. 2018

Applied Sciences

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Dyes D35 and XY1 for solar cells have been investigated theoretically with the quantum chemistry method and visualized 3D cube representation. Some important information (such as absorption spectra, molecular orbitals, reorganization energy, chemical reactivity, driving force of electron injection, light-harvesting efficiency, as well as the dipole moment, etc.) has been studied to explain the efficiency of dyes, and the visualized intramolecular and intermolecular charge transfer process and fast dynamic process of the interface electron transfer have been studied to estimate the strength of electron transfer in cosensitization. Calculated results indicated that the improved absorption spectra range, fast electron injection, and the larger dipole moment significantly promote the cosensitized solar cell efficiency in comparison with isolated Dye-Sensitized Solar Cells (DSSCs).

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Chemisorption on metals

Cited by 401 publications

References 259 publications

On the theory of electron transfer reactions at semiconductor electrode/liquid interfaces

On the theory of electron transfer reactions at semiconductor electrode/liquid interfaces

Chemisorption of Ordered Overlayer on a Tight-Binding Metal Surface Two-Level Adsorbate

Characterizations of Efficient Charge Transfer and Photoelectric Performance in the Cosensitization of Solar Cells

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