Optically probing Al—O and O—H vibrations to characterize water adsorption and surface reconstruction on α-alumina: An experimental and theoretical study

2015 ◽  
Vol 142 (5) ◽  
pp. 054704 ◽  
Author(s):  
Yujin Tong ◽  
Jonas Wirth ◽  
Harald Kirsch ◽  
Martin Wolf ◽  
Peter Saalfrank ◽  
...  
Keyword(s):  
Surface Reconstruction ◽  
Water Adsorption ◽  
Theoretical Study

scholarly journals Theoretical study of the Si(100) surface reconstruction

1995 ◽  
Vol 51 (20) ◽  
pp. 14504-14523 ◽  
Author(s):  
A. Ramstad ◽  
G. Brocks ◽  
P. J. Kelly
Keyword(s):  
Surface Reconstruction ◽  
Theoretical Study

Fluorination of the Hydroxylated α-Al2O3 (0001) and Its Implications for Water Adsorption: A Theoretical Study

2016 ◽  
Vol 120 (18) ◽  
pp. 9713-9718 ◽  
Author(s):  
Jonas Wirth ◽  
Julia Schacht ◽  
Peter Saalfrank ◽  
Beate Paulus
Keyword(s):  
Water Adsorption ◽  
Theoretical Study ◽  
Α Al2o3

Theoretical study of the As(100) surface reconstruction of GaAs

Physica B+C ◽  
1983 ◽  
Vol 117-118 ◽  
pp. 798-800 ◽  
Author(s):  
D.J. Chadi ◽  
J. Ihm ◽  
C. Tanner ◽  
J.D. Joannopoulos
Keyword(s):  
Surface Reconstruction ◽  
Theoretical Study

The water adsorption on the Si(111) 7 × 7 surface: a theoretical study

1997 ◽  
Vol 388 (1-3) ◽  
pp. 220-230 ◽  
Author(s):  
Hafid Ezzehar ◽  
Louise Stauffer ◽  
Jérôme Leconte ◽  
Christian Minot
Keyword(s):  
Water Adsorption ◽  
Theoretical Study

Theoretical study on the surface stabilities, electronic structures and water adsorption behavior of the Ta3N5(110) surface

2016 ◽  
Vol 18 (11) ◽  
pp. 7938-7945 ◽  
Author(s):  
Jiajia Wang ◽  
Aibin Ma ◽  
Zhaosheng Li ◽  
Jinghua Jiang ◽  
Jianyong Feng ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Electronic Structures ◽  
Water Adsorption ◽  
Theoretical Study ◽  
Adsorption Behavior

DFT calculations were performed to study the surface stabilities, electronic structures and water adsorption behavior of the Ta3N5(100) surface.

scholarly journals Theoretical study of metal/silica interfaces: Ti, Fe, Cr and Ni on β-cristobalite

2020 ◽  
Vol 22 (37) ◽  
pp. 21453-21462
Author(s):  
Jacopo Baima ◽  
Ha-Linh Thi Le ◽  
Jacek Goniakowski ◽  
Claudine Noguera ◽  
Alexey Koltsov ◽  
...  
Keyword(s):  
Transition Metals ◽  
Surface Reconstruction ◽  
Theoretical Study ◽  
Silica Surface ◽  
Transition Elements ◽  
Strong Adhesion ◽  
Early Transition

In contrast with late or post-transition metals, early transition elements lift the silica surface reconstruction and promote strong adhesion at the metal/silica interface.

Theoretical study of surface dependence of NH3 adsorption and decomposition on spinel-type MgAl2O4

RSC Advances ◽  
2015 ◽  
Vol 5 (95) ◽  
pp. 77973-77985 ◽  
Author(s):  
Huan Wang ◽  
Chuanyi Jia ◽  
Jing Yang ◽  
Xian Zhao ◽  
Yanlu Li ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Surface Reconstruction ◽  
Density Functional ◽  
Theoretical Study ◽  
Spinel Type ◽  
Functional Theory ◽  
Oxygen Defects ◽  
Nh3 Adsorption ◽  
Adsorption And Dissociation

The effects of the surface reconstruction and oxygen defects on the NH3 adsorption and dissociation on MgAl2O4 (100), (110), and (111) surfaces were studied based on density functional theory (DFT) slab calculations.

Scanning Tunneling Microscopy and Theoretical Study of Water Adsorption on Fe3O4: Implications for Catalysis

2012 ◽  
Vol 134 (46) ◽  
pp. 18979-18985 ◽  
Author(s):  
Kwang Taeg Rim ◽  
Daejin Eom ◽  
Siu-Wai Chan ◽  
Maria Flytzani-Stephanopoulos ◽  
George W. Flynn ◽  
...  
Keyword(s):  
Scanning Tunneling Microscopy ◽  
Water Adsorption ◽  
Theoretical Study ◽  
Scanning Tunneling ◽  
Tunneling Microscopy
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