CO Dissociation on Face-Centered Cubic and Hexagonal Close-Packed Nickel Catalysts: A First-Principles Study

2016 ◽  
Vol 120 (43) ◽  
pp. 24895-24903 ◽  
Author(s):  
Jin-Xun Liu ◽  
Bing-Yan Zhang ◽  
Pei-Pei Chen ◽  
Hai-Yan Su ◽  
Wei-Xue Li
Keyword(s):  
First Principles ◽  
Nickel Catalysts ◽  
Face Centered Cubic ◽  
Hexagonal Close Packed ◽  
First Principles Study ◽  
Co Dissociation ◽  
Face Centered

First-principles study of hydrogen trapping behavior in face centered cubic metals (M=Ni, Cu and Al) with monovacancy

2020 ◽  
Vol 45 (46) ◽  
pp. 25555-25566
Author(s):  
Weiwei Xing ◽  
Xing-Qiu Chen ◽  
Xiaobing Li ◽  
Yingche Ma ◽  
Bo Chen ◽  
...  
Keyword(s):  
First Principles ◽  
Face Centered Cubic ◽  
Hydrogen Trapping ◽  
Cubic Metals ◽  
First Principles Study ◽  
Face Centered

Theoretical Investigation of Carbon Atom Adsorption and Diffusion on the Surfaces of Cu

2014 ◽  
Vol 1082 ◽  
pp. 475-479
Author(s):  
Liang Qiao ◽  
Shu Jie Liu ◽  
Xiao Ying Hu ◽  
Li Li Wang ◽  
Dong Mei Bi
Keyword(s):  
Carbon Atom ◽  
First Principles ◽  
Density Functional ◽  
Energy Difference ◽  
Face Centered Cubic ◽  
Functional Theory ◽  
Hexagonal Close Packed ◽  
Adsorbed Carbon ◽  
Face Centered ◽  
And Diffusion

The adsorption and diffusion of carbon atom on Cu (111) and (100) surfaces have been investigated based on first-principles density-functional theory. For Cu (111) surface, the hexagonal close-packed and face-centered cubic sites are the most stable sites with little energy difference in the adsorption energy. For Cu (100) surface, the hollow site is the most stable. There is charge transfer from Cu surface to the adsorbed carbon atom. Moreover, the diffusions of carbon atom on Cu surfaces have been investigated, and the results show that the diffusion of carbon atom prefers to happen on Cu (111) surface.

scholarly journals Stability and equation of state of face-centered cubic and hexagonal close packed phases of argon under pressure

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Agnès Dewaele ◽  
Angelika D. Rosa ◽  
Nicolas Guignot ◽  
Denis Andrault ◽  
João Elias F. S. Rodrigues ◽  
...  
Keyword(s):  
Equation Of State ◽  
Single Crystal ◽  
Single Crystal Sample ◽  
Moderate Pressure ◽  
Face Centered Cubic ◽  
Experimental Conditions ◽  
Crystal Sample ◽  
Hexagonal Close Packed ◽  
Face Centered ◽  
Fcc Phase

AbstractThe compression of argon is measured between 10 K and 296 K up to 20 GPa and and up to 114 GPa at 296 K in diamond anvil cells. Three samples conditioning are used: (1) single crystal sample directly compressed between the anvils, (2) powder sample directly compressed between the anvils, (3) single crystal sample compressed in a pressure medium. A partial transformation of the face-centered cubic (fcc) phase to a hexagonal close-packed (hcp) structure is observed above 4.2–13 GPa. Hcp phase forms through stacking faults in fcc-Ar and its amount depends on pressurizing conditions and starting fcc-Ar microstructure. The quasi-hydrostatic equation of state of the fcc phase is well described by a quasi-harmonic Mie–Grüneisen–Debye formalism, with the following 0 K parameters for Rydberg-Vinet equation: $$V_0$$ V 0 = 38.0 Å$$^3$$ 3 /at, $$K_0$$ K 0 = 2.65 GPa, $$K'_0$$ K 0 ′ = 7.423. Under the current experimental conditions, non-hydrostaticity affects measured P–V points mostly at moderate pressure ($$\le$$ ≤ 20 GPa).

scholarly journals Microstructure Refinement by Low-Temperature Ausforming in an Fe-Based Metastable High-Entropy Alloy

Metals ◽  
2021 ◽  
Vol 11 (5) ◽  
pp. 742
Author(s):  
Motomichi Koyama ◽  
Takeaki Gondo ◽  
Kaneaki Tsuzaki
Keyword(s):  
Low Temperature ◽  
Plastic Anisotropy ◽  
High Entropy Alloy ◽  
Face Centered Cubic ◽  
High Entropy ◽  
Microstructure Refinement ◽  
Hexagonal Close Packed ◽  
Solution Treated Condition ◽  
Solution Treated ◽  
Face Centered

The effects of ausforming in an Fe30Mn10Cr10Co high-entropy alloy on the microstructure, hardness, and plastic anisotropy were investigated. The alloy showed a dual-phase microstructure consisting of face-centered cubic (FCC) austenite and hexagonal close-packed (HCP) martensite in the as-solution-treated condition, and the finish temperature for the reverse transformation was below 200 °C. Therefore, low-temperature ausforming at 200 °C was achieved, which resulted in microstructure refinement and significantly increased the hardness. Furthermore, plasticity anisotropy, a common problem in HCP structures, was suppressed by the ausforming treatment. This, in turn, reduced the scatter of the hardness.

Observation of the Formation Processes of Hexagonal Close-packed and Face-centered Cubic Ru Nanoparticles

2019 ◽  
Vol 48 (9) ◽  
pp. 1062-1064 ◽  
Author(s):  
Naoki Araki ◽  
Kohei Kusada ◽  
Satoru Yoshioka ◽  
Takeharu Sugiyama ◽  
Toshiaki Ina ◽  
...  
Keyword(s):  
Face Centered Cubic ◽  
Formation Processes ◽  
Hexagonal Close Packed ◽  
Ru Nanoparticles ◽  
Face Centered

Stars and stripes. Nanoscale misfit dislocation patterns on surfaces

2002 ◽  
Vol 74 (9) ◽  
pp. 1663-1671 ◽  
Author(s):  
Raghani Pushpa ◽  
Shobhana Narasimhan
Keyword(s):  
Surface Structure ◽  
Misfit Dislocation ◽  
Domain Walls ◽  
Chemical Potential ◽  
Model System ◽  
Misfit Dislocations ◽  
Face Centered Cubic ◽  
Hexagonal Close Packed ◽  
Structure Changes ◽  
Face Centered

Close-packed metal surfaces and heteroepitaxial systems frequently display a structure consisting of regularly spaced misfit dislocations, with a network of domain walls separating face-centered cubic (fcc) and hexagonal close-packed (hcp) domains. These structures can serve as templates for growing regularly spaced arrays of nanoislands. We present a theoretical investigation of the factors controlling the size and shape of the domains, using Pt(111) as a model system. Upon varying the chemical potential, the surface structure changes from being unreconstructed to the honeycomb, wavy triangles, "bright stars", or Moiré patterns observed experimentally on Pt(111) and other systems. For the particular case of Pt(111), isotropically contracted star-like patterns are favored over uniaxially contracted stripes.

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