First-Principles Study of Water Reaction and H2 Formation on UO2 (111) and (110) Single Crystal Surfaces

2014 ◽  
Vol 118 (38) ◽  
pp. 21935-21944 ◽  
Author(s):  
Tao Bo ◽  
Jian-Hui Lan ◽  
Cong-Zhi Wang ◽  
Yao-Lin Zhao ◽  
Chao-Hui He ◽  
...  
Keyword(s):  
Single Crystal ◽  
First Principles ◽  
Crystal Surfaces ◽  
Single Crystal Surfaces ◽  
First Principles Study ◽  
H2 Formation

scholarly journals Unravelling Morphological and Topological Energy Contributions of Metal Nanoparticles

Nanomaterials ◽  
2021 ◽  
Vol 12 (1) ◽  
pp. 17
Author(s):  
Lorena Vega ◽  
Francesc Viñes ◽  
Konstantin M. Neyman
Keyword(s):  
Single Crystal ◽  
Metal Nanoparticles ◽  
First Principles ◽  
Crystal Surfaces ◽  
Wulff Construction ◽  
Single Crystal Surfaces ◽  
Coordination Numbers ◽  
Size Dependent ◽  
Energy Optimisation ◽  
The Stability

Metal nanoparticles (NPs) are ubiquitous in many fields, from nanotechnology to heterogeneous catalysis, with properties differing from those of single-crystal surfaces and bulks. A key aspect is the size-dependent evolution of NP properties toward the bulk limit, including the adoption of different NP shapes, which may bias the NP stability based on the NP size. Herein, the stability of different Pdn NPs (n = 10–1504 atoms) considering a myriad of shapes is investigated by first-principles energy optimisation, leading to the determination that icosahedron shapes are the most stable up to a size of ca. 4 nm. In NPs larger than that size, truncated octahedron shapes become more stable, yet a presence of larger {001} facets than the Wulff construction is forecasted due to their increased stability, compared with (001) single-crystal surfaces, and the lower stability of {111} facets, compared with (111) single-crystal surfaces. The NP cohesive energy breakdown in terms of coordination numbers is found to be an excellent quantitative tool of the stability assessment, with mean absolute errors of solely 0.01 eV·atom−1, while a geometry breakdown allows only for a qualitative stability screening.

scholarly journals nnOn the behavior of CTAB/CTAOH adlayers on gold single crystal surfaces

2021 ◽  
pp. 138947
Author(s):  
José M. Gisbert-González ◽  
María V. Oliver-Pardo ◽  
Francisco J. Sarabia ◽  
Víctor Climent ◽  
Juan M. Feliu ◽  
...  
Keyword(s):  
Single Crystal ◽  
Crystal Surfaces ◽  
Single Crystal Surfaces

scholarly journals Reactions on single-crystal surfaces

1976 ◽  
Vol 9 (7) ◽  
pp. 248-256 ◽  
Author(s):  
Gabor A. Somorjai
Keyword(s):  
Single Crystal ◽  
Crystal Surfaces ◽  
Single Crystal Surfaces
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