Mixed Electron–Proton Conductors Enable Spatial Separation of Bond Activation and Charge Transfer in Electrocatalysis

2019 ◽  
Vol 141 (28) ◽  
pp. 11115-11122 ◽  
Author(s):  
Bing Yan ◽  
Ryan P. Bisbey ◽  
Alexander Alabugin ◽  
Yogesh Surendranath
2018 ◽  
Vol 96 (12) ◽  
pp. 993-999 ◽  
Author(s):  
Chenhong Xu ◽  
Suqin Zhou ◽  
Jing Chen ◽  
Yuxiang Wang ◽  
Lei He

The adsorption mechanism of the CO molecule on Al(111) surface has been investigated systematically at the atom-molecule level by the method of periodic density functional theory. The adsorption energies, adsorption structures, charge transfer, and density of states have been calculated in a wide range of coverage. It is found that the hcp-hollow site is the energetically favorable site. A significant positive correlation has been found between the adsorption energy (Eads) and coverage. The adsorbed CO molecules are almost perpendicular on the surface with the C atom facing the surface. There is an obvious charge transfer from Al atoms to the C atom; the Al atoms that have interaction with the C atom offer the most charge. The 4σ, 1π, and 5σ molecular orbitals of CO are found to contribute to bonding with the Al. The charges filling in the 2π molecular orbital contribute to C–O bond activation. In conclusion, the passivation of aluminum surface and the activation of CO molecule occur simultaneously in the adsorption of CO on Al surface.


2013 ◽  
Vol 117 (15) ◽  
pp. 7511-7518 ◽  
Author(s):  
Paweł Kozyra ◽  
Ewa Broclawik ◽  
Mariusz Paweł Mitoraj ◽  
Jerzy Datka

2009 ◽  
Vol 131 (33) ◽  
pp. 11686-11688 ◽  
Author(s):  
Daniel H. Ess ◽  
Robert J. Nielsen ◽  
William A. Goddard III ◽  
Roy A. Periana

2021 ◽  
Vol 23 (11) ◽  
pp. 6583-6590
Author(s):  
Yuhan Guan ◽  
Xu Zhang ◽  
Guangjun Nan

Interactive Frenkel defects promote spatial separation of electron–hole pairs in CH3NH3PbI3 owing to light-triggered charge transfer by Frenkel defects.


2017 ◽  
Vol 432 ◽  
pp. 210-219 ◽  
Author(s):  
Mukesh Sharma ◽  
Mitu Sharma ◽  
Anil Hazarika ◽  
Lanka Satyanarayana ◽  
Galla V. Karunakar ◽  
...  

2017 ◽  
Vol 19 (13) ◽  
pp. 3520-3523 ◽  
Author(s):  
Hui Yu ◽  
Bao Gao ◽  
Bin Hu ◽  
Hanmin Huang

2021 ◽  
Vol 13 (9) ◽  
pp. 1748-1755
Author(s):  
Haixia Li ◽  
Bingyi Liu ◽  
Weiwei Lin ◽  
Yang Liu ◽  
Yu Wang ◽  
...  

A broadband photodetector response in the ultraviolet (UV)-to-green range (up to 530 nm) based on perovskite CsPbBr3 nanocrystals (NCs)/ZnO-microwires (MWs) heterostructures was realized via a convenient spin-coating method. Under UV light (365 nm) illumination, compared with a bare-ZnO-MW-based photodetector, the CsPbBr3-NCs/ZnO-MWs-heterostructure-based photodetector exhibited a faster photoresponse (<0.1 s) and higher current responsivity (93.50 AW−1), external quantum efficiency (3399%), and detectivity (4.4 × 1010). In addition, the photodetector based on CsPbBr3-NCs/ZnO-MWs heterostructures also exhibited a very fast photoresponse to green light (530 nm). These can be ascribed to the strong light-trapping ability of CsPbBr3 NCs and high charge-transfer efficiency at the CsPbBr3-NCs/ZnO-MWs-heterojunction interface due to the built-in field, which facilitates the spatial separation of the photogenerated carriers. Therefore, this work will develop perovskite/ZnO nanomaterials as promising building blocks for broadband photodetectors and wider optoelectronic applications.


2019 ◽  
Vol 48 (1) ◽  
pp. 315-323 ◽  
Author(s):  
Stefan Fischer ◽  
Tim Pier ◽  
Thomas Jüstel

Luminescence quenching by metal-to-metal charge transfer between Ce3+ and Eu3+ was reduced significantly by spatial separation of activator and sensitizer in core-shell like composite particles.


Author(s):  
J. Taft∅

It is well known that for reflections corresponding to large interplanar spacings (i.e., sin θ/λ small), the electron scattering amplitude, f, is sensitive to the ionicity and to the charge distribution around the atoms. We have used this in order to obtain information about the charge distribution in FeTi, which is a candidate for storage of hydrogen. Our goal is to study the changes in electron distribution in the presence of hydrogen, and also the ionicity of hydrogen in metals, but so far our study has been limited to pure FeTi. FeTi has the CsCl structure and thus Fe and Ti scatter with a phase difference of π into the 100-ref lections. Because Fe (Z = 26) is higher in the periodic system than Ti (Z = 22), an immediate “guess” would be that Fe has a larger scattering amplitude than Ti. However, relativistic Hartree-Fock calculations show that the opposite is the case for the 100-reflection. An explanation for this may be sought in the stronger localization of the d-electrons of the first row transition elements when moving to the right in the periodic table. The tabulated difference between fTi (100) and ffe (100) is small, however, and based on the values of the scattering amplitude for isolated atoms, the kinematical intensity of the 100-reflection is only 5.10-4 of the intensity of the 200-reflection.


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