Surface phase diagram prediction from a minimal number of DFT calculations: redox-active adsorbates on zinc oxide

2017 ◽  
Vol 19 (42) ◽  
pp. 28731-28748 ◽  
Author(s):  
Matti Hellström ◽  
Jörg Behler
Keyword(s):  
Phase Diagram ◽  
Zinc Oxide ◽  
Simple Model ◽  
Dft Calculations ◽  
Semiconductor Surfaces ◽  
Surface Phase ◽  
Redox Active ◽  
Adsorption Energies

We develop a simple model capable of predicting coverage-dependent adsorption energies for redox-active adsorbates on semiconductor surfaces.

Microemulsions, modulated phases and macroscopic phase separation: a unified picture of rafts

2015 ◽  
Vol 57 ◽  
pp. 21-32 ◽  
Author(s):  
Ha Giang ◽  
Roie Shlomovitz ◽  
Michael Schick
Keyword(s):  
Phase Diagram ◽  
Phase Separation ◽  
Simple Model ◽  
Lipid Bilayer ◽  
Inhomogeneous Distribution ◽  
Modulated Phases ◽  
Distribution Of Components

We consider two mechanisms that can lead to an inhomogeneous distribution of components in a multicomponent lipid bilayer: macroscopic phase separation and the formation of modulated phases. A simple model that encompasses both mechanisms displays a phase diagram that also includes a structured fluid, a microemulsion. Identifying rafts with the inhomogeneities of this structured fluid, we see how rafts are related to the occurrence of macroscopic phase separation or the formation of modulated phases in other systems, and focus our attention on specific differences between them.

Phase diagram of a simple model of Eu p Sr1?p S

1981 ◽  
Vol 41 (4) ◽  
pp. 349-351 ◽  
Author(s):  
Shigetoshi Katsura ◽  
Izuru Nagahara
Keyword(s):  
Phase Diagram ◽  
Simple Model

scholarly journals Hydroquinone–pyrrole dyads with varied linkers

2016 ◽  
Vol 12 ◽  
pp. 89-96 ◽  
Author(s):  
Hao Huang ◽  
Christoffer Karlsson ◽  
Maria Strømme ◽  
Martin Sjödin ◽  
Adolf Gogoll
Keyword(s):  
Dft Calculations ◽  
Electrical Energy ◽  
Energy Storage Devices ◽  
Active Materials ◽  
Electrical Energy Storage ◽  
Storage Devices ◽  
H Nmr ◽  
Redox Active ◽  
Homo Lumo ◽  
C Nmr

A series of pyrroles functionalized in the 3-position with p-dimethoxybenzene via various linkers (CH2, CH2CH2, CH=CH, C≡C) has been synthesized. Their electronic properties have been deduced from 1H NMR, 13C NMR, and UV–vis spectra to detect possible interactions between the two aromatic subunits. The extent of conjugation between the subunits is largely controlled by the nature of the linker, with the largest conjugation found with the trans-ethene linker and the weakest with the aliphatic linkers. DFT calculations revealed substantial changes in the HOMO–LUMO gap that correlated with the extent of conjugation found experimentally. The results of this work are expected to open up for use of the investigated compounds as components of redox-active materials in sustainable, organic electrical energy storage devices.

scholarly journals Surface phase diagram and stability of (001) and (111)LiMn2O4spinel oxides

2015 ◽  
Vol 92 (11) ◽  
Author(s):  
Soo Kim ◽  
Muratahan Aykol ◽  
C. Wolverton
Keyword(s):  
Phase Diagram ◽  
Surface Phase

Rigid linear particles confined on a spherical surface: Phase diagram of nematic defect states

2014 ◽  
Vol 141 (24) ◽  
pp. 244901 ◽  
Author(s):  
Qin Liang ◽  
Shiwei Ye ◽  
Pingwen Zhang ◽  
Jeff Z. Y. Chen
Keyword(s):  
Phase Diagram ◽  
Spherical Surface ◽  
Surface Phase ◽  
Defect States

scholarly journals Computational design of CO-tolerant Pt3M anode electrocatalysts for proton-exchange membrane fuel cells

2019 ◽  
Vol 21 (7) ◽  
pp. 4046-4052 ◽  
Author(s):  
Yulu Liu ◽  
Zhiyao Duan ◽  
Graeme Henkelman
Keyword(s):  
Phase Diagram ◽  
Fuel Cells ◽  
Co Oxidation ◽  
Proton Exchange Membrane ◽  
Computational Design ◽  
Proton Exchange ◽  
Surface Phase ◽  
Anode Electrocatalysts ◽  
Exchange Membrane

Surface phase diagram for Pt3Mo indicating suitable conditions for CO oxidation.

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