scholarly journals Carbon dissolution and segregation in platinum

2017 ◽  
Vol 7 (4) ◽  
pp. 807-816 ◽  
Author(s):  
Patanachai Janthon ◽  
Francesc Viñes ◽  
Jakkapan Sirijaraensre ◽  
Jumras Limtrakul ◽  
Francesc Illas
Keyword(s):  
Density Functional ◽  
Chemical Reactivity ◽  
Pt Nanoparticles ◽  
Surface Relaxation ◽  
Surface Chemical ◽  
Carbon Dissolution ◽  
Functional Studies ◽  
Tetrahedral Sites ◽  
Surface Chemical Reactivity

Density functional studies at show the feasibility of C subsurface incorporation in Platinum occupying tetrahedral sites. A comparative with Ni and Pd highlights that surface relaxation is critical in C dissolution, specially at low-coordinated sites of Pt nanoparticles. Results explain phenomena such as C dissolution and segregation to form graphene from below, and may serve to tune the Pt surface chemical reactivity.

Reversible Tuning of the Surface Chemical Reactivity of Titanium Nitride and Nitride−Carbide Diffusion Barrier Thin Films

2009 ◽  
Vol 21 (21) ◽  
pp. 5163-5169 ◽  
Author(s):  
Juan Carlos F. Rodríguez-Reyes ◽  
Chaoying Ni ◽  
Holt P. Bui ◽  
Thomas P. Beebe ◽  
Andrew V. Teplyakov
Keyword(s):  
Thin Films ◽  
Titanium Nitride ◽  
Diffusion Barrier ◽  
Chemical Reactivity ◽  
Surface Chemical ◽  
Surface Chemical Reactivity

Exploring the Surface Chemical Reactivity of Single Crystals of Binary and Ternary Bismuth Chalcogenides

2014 ◽  
Vol 118 (37) ◽  
pp. 21517-21522 ◽  
Author(s):  
A. Politano ◽  
M. Caputo ◽  
S. Nappini ◽  
F. Bondino ◽  
E. Magnano ◽  
...  
Keyword(s):  
Single Crystals ◽  
Chemical Reactivity ◽  
Surface Chemical ◽  
Bismuth Chalcogenides ◽  
Surface Chemical Reactivity

Electronic Properties of Aldehyde Complexes Using DFT for Electrooptical Activity

2022 ◽  
Vol 1048 ◽  
pp. 212-220
Author(s):  
Marla Prasanti ◽  
Anjali Jha ◽  
Ch. Ravi Shankar Kumar
Keyword(s):  
Electronic Properties ◽  
Electron Density ◽  
Potential Energy Surfaces ◽  
Density Functional ◽  
Chemical Reactivity ◽  
Chemical Properties ◽  
Quantum Mechanical ◽  
Density Method ◽  
Functional Studies ◽  
Density Of Electrons

Characterization of materials infer for physical and chemical properties that depend on its molecular structure. Structure of molecule has its dependence on respective electrons of molecule under consideration occupying their positions that correspond to changes in density of electrons. Many theories of its kind were developed to study density of electrons with roots from wavefunction method and electron density method. Wavefunction method has its dependence with linear combination of atomic orbitals, Born approximation, variational principle ,potential energy surfaces for development of Huckel theory, Hartree fock self-consistent theory. Electron density method includes Ab-intio method and density functional theory is possible with Kohenberbg-Kohn existence theorem and Kohn Sham formalism. Density functional studies has diverted attention of researches for properties dependent on structure with use of quantum mechanical descriptors that influence chemical reactivity of molecule forming complexes with properties responsible for electrooptical activity. In the present work complexes with p-anisaldehyde were studied with set of anilines using Gaussian 16 package with B3LYP method. Studies in present work were analyzed from computed infrared spectra responsible for formation of complexes with shifts in wavenumbers; quantum mechanical descriptors for electronic properties. A feature of study is that complexes with p-nitroaniline have greater tendency influence on electronic properties responsible for electrooptical activity due to electrophilic nature.

scholarly journals Spectroscopic Link between Adsorption Site Occupation and Local Surface Chemical Reactivity

2004 ◽  
Vol 93 (4) ◽  
Author(s):  
A. Baraldi ◽  
S. Lizzit ◽  
G. Comelli ◽  
M. Kiskinova ◽  
R. Rosei ◽  
...  
Keyword(s):  
Chemical Reactivity ◽  
Adsorption Site ◽  
Surface Chemical ◽  
Local Surface ◽  
Site Occupation ◽  
Surface Chemical Reactivity
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