Predicting Adsorption Energies Using Multifidelity Data [PDF]
Journal of Chemical Theory and Computation, 2019 In this paper, we show that the binding energy of small adsorbates on transition-metal surfaces can be modeled to a high level of fidelity with data from multiple sources using multitask Gaussian processes (MT-GPs). This allows us to take advantage of the relatively abundant "low fidelity" data (such as from density functional theory computations) and ...
Huijie Tian, Srinivas Rangarajan
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Sensors, 2022 Rapid and accurate detection of lethal volatile compounds is an emerging requirement to ensure the security of the current and future society. Since the threats are becoming more complex, the assurance of future sensing devices’ performance can be ...
Paulina Powroźnik +5 more
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Adsorption of imidazole on Au(111) surface: Dispersion corrected density functional study [PDF]
, 2016 We use density functional theory in the generalized gradient approximation to study the adsorption of imidazole on the Au(111) surface and account for dispersion effect using Grimme's empirical dispersion correction technique.
Abou El Makarim, Hassna +4 more
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Formaldehyde Molecules Adsorption on Zn Doped Monolayer MoS2: A First-Principles Calculation
Frontiers in Chemistry, 2021 Based on the first principles of density functional theory, the adsorption behavior of H2CO on original monolayer MoS2 and Zn doped monolayer MoS2 was studied.
Huili Li +10 more
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Adsorption Behaviour of [(4-Hydroxy-6-methyl-2-oxo-2Hpyran- 3-yl)-(4-methoxy-phenyl)-1methyl]-urea on Stainless Steel in Phosphoric Media [PDF]
, 2009 The adsorption of [(4-hydroxy-6-methyl-2-oxo-2H-pyran-3-yl)-(4-methoxy-phenyl)- methyl]-urea on iron in phosphoric media was studied by using electrochemical technique. The adsorption mechanism was investigated using adsorption isotherms.
Ajanaku, K. O. +4 more
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An Overview of Molecular Dynamic Simulation for Corrosion Inhibition of Ferrous Metals
Metals, 2020 Molecular dynamics (MD) simulation is a powerful tool to study the molecular level working mechanism of corrosion inhibitors in mitigating corrosion. In the past decades, MD simulation has emerged as an instrument to investigate the interactions at the ...
Nur Izzah Nabilah Haris +3 more
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Energy distribution function based universal adsorption isotherm model for all types of isotherm [PDF]
, 2018 Based upon the adsorbate-adsorbent interactions due to pore size distribution and surface heterogeneity, as characterized by the adsorption isotherms, the adsorption phenomenon has many industrial and environmental applications.
Burhan, Muhammad +2 more
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Heat of adsorption, adsorption energy and activation energy in adsorption and ion exchange systems
Desalination and Water Treatment, 2012 Abstract The heat of adsorption, the adsorption energy and the activation energy are of the most important and frequently calculated parameters in adsorption and ion exchange systems. However, in many occasions these parameters are not clearly defined, appropriate calculated or analyzed in the related literature.
Inglezakis, Vassilis J. +1 more
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First principles study of dissolved oxygen water adsorption on Fe (001) surfaces
Journal of Hebei University of Science and Technology, 2018 In order to study the mechanism of dissolved oxygen content on the surface corrosion behavior of Fe-based heat transfer, the first principle is used to study the adsorption of O2 monomolecular, H2O monolayer and dissolved oxygen system on Fe-based heat ...
Dong ZHANG +4 more
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The dependence of the hydrogen sorption capacity of single-walled carbon nanotubes on the concentration of catalyst [PDF]
, 2009 The adsorption of hydrogen on single-walled carbon nanotubes was measured using micro-gravimetric nitrogen and hydrogen adsorption isotherms at 77 K for gas pressures of up to 1 bar (nitrogen) and 12 bar (hydrogen).
Morrison, Ian +4 more
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