scholarly journals First-Principles Mechanistic Analysis of Dimethyl Ether Electro-Oxidation on Monometallic Single-Crystal Surfaces

2014 ◽  
Vol 118 (42) ◽  
pp. 24199-24211 ◽  
Author(s):  
Jeffrey A. Herron ◽  
Peter Ferrin ◽  
Manos Mavrikakis
Keyword(s):  
Single Crystal ◽  
Dimethyl Ether ◽  
First Principles ◽  
Crystal Surfaces ◽  
Single Crystal Surfaces ◽  
Mechanistic Analysis ◽  
Electro Oxidation

Enantiomeric electro-oxidation of d- and l-glucose on chiral gold single crystal surfaces

2003 ◽  
Vol 5 (9) ◽  
pp. 741-746 ◽  
Author(s):  
A. Martins ◽  
V. Ferreira ◽  
A. Queirós ◽  
I. Aroso ◽  
F. Silva ◽  
...  
Keyword(s):  
Single Crystal ◽  
Crystal Surfaces ◽  
Single Crystal Surfaces ◽  
Electro Oxidation

Electro-oxidation of d-mannitol on platinum single crystal surfaces

2001 ◽  
Vol 46 (20-21) ◽  
pp. 3147-3155 ◽  
Author(s):  
A.J Silva ◽  
L Proença ◽  
M.I.S Lopes ◽  
I Fonseca ◽  
A Rodes ◽  
...  
Keyword(s):  
Single Crystal ◽  
Crystal Surfaces ◽  
Single Crystal Surfaces ◽  
Platinum Single Crystal ◽  
Electro Oxidation

scholarly journals Electro-Oxidation of CO Saturated in 0.1 M HClO4 on Basal and Stepped Pt Single-Crystal Electrodes at Room Temperature Accompanied by Surface Reconstruction

Surfaces ◽  
2019 ◽  
Vol 2 (2) ◽  
pp. 315-325 ◽  
Author(s):  
Kiyotaka Abe ◽  
Hiroyuki Uchida ◽  
Junji Inukai
Keyword(s):  
Single Crystal ◽  
Surface Reconstruction ◽  
Active Sites ◽  
Oxidation Of Co ◽  
Crystal Surfaces ◽  
Hydrogen Electrode ◽  
Single Crystal Surfaces ◽  
Onset Potential ◽  
Electro Oxidation ◽  
Deactivation Process

The electro-oxidation of CO on Pt surface is not only fundamentally important in electrochemistry, but also practically important in residential fuel cells for avoiding the poisoning of Pt catalysts by CO. We carried out cyclic voltammetry on Pt(111), (110), (100), (10 10 9), (10 9 8), (10 2 1), (432), and (431) single-crystal surfaces using a three compartment cell to understand the activity and durability towards the electro-oxidation of CO saturated in 0.1 M HClO4. During the potential cycles between 0.07 and 0.95 V vs. the reversible hydrogen electrode, the current for the electro-oxidation of CO at potentials lower than 0.5 V disappeared, accompanied by surface reconstruction. Among the electrodes, the Pt(100) electrode showed the lowest onset potential of 0.29 V, but the activity abruptly disappeared after one potential cycle; the active sites were extremely unstable. In order to investigate the processes of the deactivation, potential-step measurements were also conducted on Pt(111) in a CO-saturated solution. Repeated cycles of the formations of Pt oxides at a high potential and Pt carbonyl species at a low potential on the surface were proposed as the deactivation process.

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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