The Interaction of Noble Metal With La1-xSrxMnO3(001) Surface and Catalytic Role for Oxygen Adsorption: A Density Functional Theory Study

Fuel Cells ◽  
2012 ◽  
Vol 12 (6) ◽  
pp. 1048-1055
Author(s):  
Y. Zhou ◽  
Z. Lü ◽  
B. Wei ◽  
X. Zhu ◽  
D. Yang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Noble Metal ◽  
Density Functional ◽  
Oxygen Adsorption ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Catalytic Role

scholarly journals Density Functional Theory Study of Atomic and Molecular Oxygen Adsorption on Au Clusters

2011 ◽  
Vol 27 (05) ◽  
pp. 1068-1074 ◽  
Author(s):  
GUO Xiao-Wei ◽  
◽  
TENG Bo-Tao ◽  
YUAN Jin-Huan ◽  
ZHAO Yun ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Molecular Oxygen ◽  
Density Functional ◽  
Oxygen Adsorption ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Au Clusters

A Density Functional Theory Study of the Catalytic role of Ti atoms in Reversible Hydrogen Storage in the Complex Metal Hydride, NaAlH4

2005 ◽  
Vol 884 ◽  
Author(s):  
Santanu Chaudhuri ◽  
James T Muckerman
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Molecular Hydrogen ◽  
Density Functional ◽  
First Principles Calculations ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Catalytic Role ◽  
Present Part

AbstractPresence of ∼2-4 % Ti is critical for reversible hydrogenation/rehydrogenation in NaAlH4. We have investigated the probable catalytic role of Ti in this complex multi-step process. The present part of our study concentrates on the rehydrogenation reaction, i.e., the reverse reaction that forms NaAlH4 from its constituent binary hydrides. First principles calculations using density functional theory (DFT) show that a particular arrangement of Ti atoms on the surface of Al metal promotes the chemisorption of molecular hydrogen. We also present comparisons with existing experimental data (EXAFS and TEM) to support the existence of such an arrangement on the surface.

Density Functional Theory Study of Oxygen Adsorption and Dissociation on Lower Miller Index Surfaces of ThN

2020 ◽  
Vol 124 (45) ◽  
pp. 24849-24860
Author(s):  
Linu Malakkal ◽  
Ericmoore Jossou ◽  
Jayangani Inoka Ranasinghe ◽  
Barbara Szpunar ◽  
Jerzy Szpunar
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Oxygen Adsorption ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Miller Index ◽  
Adsorption And Dissociation
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