ChemInform Abstract: Density Functional Cluster and Slab Model Studies of Catalysis- Relevant Adsorption Phenomena on Metal and Oxide Surfaces

ChemInform ◽  
2010 ◽  
Vol 28 (9) ◽  
pp. no-no
Author(s):  
N. ROESCH ◽  
K. M. NEYMAN ◽  
U. BIRKENHEUER ◽  
S. KRUEGER
Keyword(s):  
Density Functional ◽  
Oxide Surfaces ◽  
Slab Model ◽  
Functional Cluster ◽  
Model Studies ◽  
Adsorption Phenomena

scholarly journals Surface structure and stability of PdZn and PtZn alloys: Density-functional slab model studies

2003 ◽  
Vol 68 (7) ◽  
Author(s):  
Zhao-Xu Chen ◽  
Konstantin M. Neyman ◽  
Aleksey B. Gordienko ◽  
Notker Rösch
Keyword(s):  
Surface Structure ◽  
Density Functional ◽  
Slab Model ◽  
Structure And Stability ◽  
Model Studies

H Adsorption On Rh (110) Surface

2006 ◽  
Vol 927 ◽  
Author(s):  
Shao-Ping Chen
Keyword(s):  
Density Functional Theory ◽  
Preliminary Report ◽  
Density Functional ◽  
Functional Theory ◽  
Ordered Structures ◽  
The Density Functional Theory ◽  
Adsorption Phenomena

ABSTRACTWe have used the density functional theory to study the H adsorption phenomena on Rh (110) surface with H coverage from 0.33 to 2.00 mono-layers. We found H atom favors the three-fold coordinated site as observed experimentally. We confirmed the existence of 1x3-H (0.33 H coverage), 1x2-H (0.5 H coverage), 1x3-2H (0.66 H coverage), 1x1-2H (2.0 H coverage) ordered structures. We also found that the proposed 1x3-2H structure for H coverage of 0.66 is not the lowest energy configuration. We have proposed a new 1x3-2H structure which needs to be tested by future experiments. This is a preliminary report and a more detailed description of the work will be published later.

First-principles insights into ammonia decomposition on MoN (0001) surface

2021 ◽  
Author(s):  
kun yuan ◽  
pengju hao ◽  
Xiaolin Li ◽  
Yang Zhou ◽  
jiangbo zhang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Surface Energy ◽  
Geometric Structure ◽  
First Principles ◽  
Density Functional ◽  
Slab Model ◽  
Ammonia Adsorption ◽  
Functional Theory ◽  
Dehydrogenation Mechanism

Density functional theory (DFT) and periodic slab model were used to study the geometric structure, electronic structure and dehydrogenation mechanism of ammonia adsorption on MoN (0001) surface. The surface energy...

O/Ag(100) Surface:  A Density Functional Study with Slab Model

2002 ◽  
Vol 106 (14) ◽  
pp. 3662-3667 ◽  
Author(s):  
Yun Wang ◽  
LingLing Jia ◽  
Wenning Wang ◽  
Kangnian Fan
Keyword(s):  
Density Functional ◽  
Functional Study ◽  
Slab Model ◽  
Density Functional Study

WORK FUNCTION OF BORON CARBIDE: A DFT CALCULATION

2012 ◽  
Vol 19 (04) ◽  
pp. 1250040 ◽  
Author(s):  
CHUNSHAN HE ◽  
ZHIBING LI ◽  
WEILIANG WANG
Keyword(s):  
Density Functional Theory ◽  
Boron Carbide ◽  
Work Function ◽  
Density Functional ◽  
Dft Calculation ◽  
Slab Model ◽  
Functional Theory ◽  
Work Functions

The work functions of (001) and (00-1) surfaces of B4C are investigated with density functional theory and symmetry slab model. These two surfaces are found to be almost nonpolarized and their work functions are 5.15 eV and 5.46 eV, respectively.

Sign in / Sign up

Export Citation Format

Share Document