Results 21 to 30 of about 531,389 (296)
A DFT study of the NO adsorption on Pdn (n = 1–4) clusters [PDF]
, 2011 We report a density-functional study of some properties of the adsorption process of the NO molecule on small palladium clusters (n = 1–4). The interaction between NO and the Pdn clusters is studied on various adsorption sites.
Alexiev, Valentin +6 more
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Adsorption and self-assembly of porphyrins on ultrathin CoO films on Ir(100)
Beilstein Journal of Nanotechnology, 2020 Porphyrins represent a versatile class of molecules, the adsorption behavior of which on solid surfaces is of fundamental interest due to a variety of potential applications. We investigate here the molecule–molecule and molecule–substrate interaction of
Feifei Xiang +3 more
doaj +1 more source
Adsorption time scales of cluster-forming systems [PDF]
, 2020 A microscopic model of adsorption in cluster forming systems with competing interaction is considered. The adsorption process is described by the master equation and modelled by a kinetic Monte Carlo method.
Bildanau, E., Vikhrenko, V.
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DFT Study of Methanol Adsorption on Vacancy and N-Doped Graphene and Comparing Them with Pristine Graphene [PDF]
Journal of Sciences, Islamic Republic of Iran, 2021 In this study, density functional theory was used to investigate the effect of adsorption process and interaction between methanol as a fuel and graphene as a catalyst. Thermodynamic studies in this field have shown that Gibb's free energy is positive in
Fereshteh Naderi +3 more
doaj +1 more source
Adsorption free energy predicts amyloid protein nucleation rates
Proceedings of the National Academy of Sciences, 2022 Primary nucleation is the fundamental event that initiates the conversion of proteins from their normal physiological forms into pathological amyloid aggregates associated with the onset and development of disorders including systemic amyloidosis, as well as the neurodegenerative conditions Alzheimer’s and Parkinson’s diseases.
Zenon Toprakcioglu +8 more
openaire +3 more sources
C-57 nanotube: electronic, optical, and mechanical properties by DFT calculations
Materials Research Express, 2023 Electronic, optical, and mechanical properties of single-walled C-57 carbon nanotube have been investigated within the framework of density functional theory (DFT). It was found that for the nanotube, there is a direct relationship between its radius and
Mohammad Asadpour, Mahmoud Jafari
doaj +1 more source
Two-Dimensional Quantum Dynamics of O$_2$ Dissociative Adsorption on Ag(111) [PDF]
, 2014 We have investigated the quantum dynamics of O2 dissociative adsorption on a Ag(111) surface. We performed the calculations with a Hamiltonian where the O2 translational motion is perpendicular to the surface and for O2 vibrational energy.
Kunisada, Yuji, Sakaguchi, Norihito
core +2 more sources
Effect of Nitrogen on the Growth of (100)-, (110)-, and (111)-Oriented Diamond Films
Applied Sciences, 2020 The aim of this research is the study of hydrogen abstraction reactions and methyl adsorption reactions on the surfaces of (100), (110), and (111) oriented nitrogen-doped diamond through first-principles density-functional calculations.
Jen-Chuan Tung +3 more
doaj +1 more source
Effect of functional groups on tribological properties of lubricants and mechanism investigation
Friction, 2022 Nine organic compounds were utilized as model lubricants to investigate the impact of functional groups on tribological performances. Nonanoic Acid with carboxyl showed the best lubrication properties, and fluid film and tribofilm were coexistent in its ...
Hongxiang Yu +6 more
doaj +1 more source
Energy Consumption of Air-Separation Adsorption Methods [PDF]
Entropy, 2018 Adsorption technology is currently one of the most popular methods of air separation. At relatively low energy expenditure, this allows oxygen to be obtained with sufficient purity for oxyfuel, metallurgy or medical applications. The adsorption process is dependent on several factors such as pressure, temperature, the concentration of adsorbed element ...
Tomasz Banaszkiewicz, Maciej Chorowski
openaire +3 more sources