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

A semiempirical theoretical study of Ni/α-Al2O3 and NiSn/α-Al2O3 catalysts for CH4 reforming

2003 ◽  
Vol 202 (1-2) ◽  
pp. 197-213 ◽  
Author(s):  
Marı́a Luján Ferreira ◽  
Nora N. Nichio ◽  
Osmar A. Ferretti
Keyword(s):  
Theoretical Study ◽  
Α Al2o3 ◽  
Ch4 Reforming

Molecular Water Adsorption and Reactions on α-Al2O3(0001) and α-Alumina Particles

2018 ◽  
Vol 122 (17) ◽  
pp. 9540-9551 ◽  
Author(s):  
Nikolay G. Petrik ◽  
Patricia L. Huestis ◽  
Jay A. LaVerne ◽  
Alexandr B. Aleksandrov ◽  
Thomas M. Orlando ◽  
...  
Keyword(s):  
Water Adsorption ◽  
Molecular Water ◽  
Alumina Particles ◽  
Α Al2o3

Theoretical Study of Optical Properties of Native Point Defects in α-Al2O3

2014 ◽  
Vol 156 (1) ◽  
pp. 79-85 ◽  
Author(s):  
Teeraphat Watcharatharapong ◽  
Jiraroj T-Thienprasert ◽  
Sukit Limpijumnong
Keyword(s):  
Optical Properties ◽  
Point Defects ◽  
Theoretical Study ◽  
Native Point Defects ◽  
Α Al2o3

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 of the Adsorption/Dissociation Reactions of Formic Acid on the α-Al2O3(0001) Surface

2014 ◽  
Vol 118 (36) ◽  
pp. 20889-20898 ◽  
Author(s):  
Min Ruan ◽  
Hua Hou ◽  
Wen Li ◽  
Baoshan Wang
Keyword(s):  
Formic Acid ◽  
Theoretical Study ◽  
Α Al2o3

Theoretical study of the coordination of the Cr3+ ion in α-Al2O3

1995 ◽  
Vol 134 (1-4) ◽  
pp. 123-126 ◽  
Author(s):  
R. Franco ◽  
J. M. Recio ◽  
A. Martín Pendas ◽  
E. Francisco ◽  
V. Luaña ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Α Al2o3

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.

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