Publisher's Note: Probing the surface phase diagram of Fe3O4(001) towards the Fe-rich limit: Evidence for progressive reduction of the surface [Phys. Rev. B87, 195410 (2013)]

2013 ◽  
Vol 88 (3) ◽  
Author(s):  
Zbynek Novotny ◽  
Narasimham Mulakaluri ◽  
Zoltan Edes ◽  
Michael Schmid ◽  
Rossitza Pentcheva ◽  
...  
Keyword(s):  
Phase Diagram ◽  
Surface Phase ◽  
Progressive Reduction ◽  
Limit Evidence

scholarly journals Probing the surface phase diagram of Fe3O4(001) towards the Fe-rich limit: Evidence for progressive reduction of the surface

2013 ◽  
Vol 87 (19) ◽  
Author(s):  
Zbynek Novotny ◽  
Narasimham Mulakaluri ◽  
Zoltan Edes ◽  
Michael Schmid ◽  
Rossitza Pentcheva ◽  
...  
Keyword(s):  
Phase Diagram ◽  
Surface Phase ◽  
Progressive Reduction ◽  
Limit Evidence

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.

A detailed surface phase diagram for ZnSe MBE growth and ZnSe/GaAs(0 0 1) interface studies

2000 ◽  
Vol 216 (1-4) ◽  
pp. 119-126 ◽  
Author(s):  
D. Wolfframm ◽  
D.A. Evans ◽  
D.I. Westwood ◽  
J. Riley
Keyword(s):  
Phase Diagram ◽  
Surface Phase ◽  
Mbe Growth ◽  
Detailed Surface

Polyethylene Glycol Adsorption on Silica:  From Bulk Phase Behavior to Surface Phase Diagram

Langmuir ◽  
2007 ◽  
Vol 23 (12) ◽  
pp. 6631-6637 ◽  
Author(s):  
Nawal Derkaoui ◽  
Sylvère Said ◽  
Yves Grohens ◽  
René Olier ◽  
Mireille Privat
Keyword(s):  
Phase Diagram ◽  
Polyethylene Glycol ◽  
Phase Behavior ◽  
Bulk Phase ◽  
Surface Phase

Thermodynamics of Oxygen Chemistry on PbTiO3 and LaMnO3 (001) Surfaces

2011 ◽  
Vol 1309 ◽  
Author(s):  
Ghanshyam Pilania ◽  
R. Ramprasad
Keyword(s):  
Phase Diagram ◽  
High Temperatures ◽  
First Principles ◽  
Room Temperature ◽  
Oxidation Catalysis ◽  
Vacancy Formation ◽  
Surface Phase ◽  
Surface Phases ◽  
O Vacancy ◽  
Low Pressures

ABSTRACTWe present a first principles thermodynamic study of O ad-atom and vacancy formation on the AO- and BO2-terminated (001) surfaces of the PbTiO3 (PTO) and LaMnO3 (LMO) cubic perovskites. Our results show that, owing to the highly energetically unfavorable nature of O vacancy formation on these surfaces, O vacancies appear only at high temperatures and practically irrelevant low pressures on the (T, p) surface phase diagram. In contrast, effortless formation of O ad-atoms on the surfaces is encountered at practically achievable pressures and temperatures. Above room temperature and close to atmospheric pressures, we predict clean PbO and TiO2-terminated (001) PTO surfaces as the stable surface phases while partially or fully O ad-atom covered surfaces are found to be more stable for LMO. These results are consistent with the observation that LMO is far more active towards oxidation catalysis than PTO.

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.

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