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Showing 1 to 20 of 36 for “"Adsorption Energy"”.
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Exploring Strategies to Break Adsorption-Energy Scaling Relations in Catalytic CO Oxidation
… the key to making molecular transformations more energy efficient and product selective. However, inherent scaling relations among binding strengths of adsorbates on various catalytic materials often give rise to volcano-shaped relationships between the catalytic activity and the affinity of …
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Adsorption of oxygen molecules on platinum surfaces modified with subsurface atoms of vanadium : a DFT study
… vanadium, and the effects of these changes on O2 adsorption. This is important for the further development of hydrogen fuel cells, because the oxygen reduction reaction (ORR) presently requires O2 adsorption to occur on pure platinum, which is a prohibitively expensive material. A computational …
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Experimental Adsorption and Reaction Studies on Transition Metal Oxides Compared to DFT Simulations
… desorption (TPD) study of CO and NH₃ adsorption on MnO(100) with complimentary density functional theory (DFT) simulations was conducted. TPD reveals a primary CO desorption signal at 130 K from MnO(100) in the low coverage limit giving an adsorption energy of -35.6 ±2.1 kJ/mol on …
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It's Not a SKZCAM! Accurate Surface Chemistry at Low Cost
… allowing for fundamental quantities like the adsorption energy and oxygen vacancy formation energy to be calculated. Consistently achieving accurate predictions will require going beyond the standard density functional theory (DFT) to methods like coupled cluster theory with single, double, …
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Adsorption of K and KO on Hägg iron carbide surfaces and its effect on the adsorption of CO: a DFT study
… as of yet as to the effects of potassium adsorption on a Hägg iron carbide surface or the effects on CO adsorption when co-adsorbing CO with potassium on a Hägg iron carbide surface. In this study density functional theory (DFT) has been used to investigate * The adsorption of CO on the …
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Molecular-level modelling of complex liquid interfaces
In a world with ever-increasing energy demands, it is important that the oil industry continually adapts and innovates in order to ensure maximum possible yield of oil recovery. Enhanced Oil Recovery, (EOR), is being increasingly applied to optimise oil recovery. One method of EOR is through the …
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Revitalizing Simulations of Colloidal and Interfacial Systems: From Atomistic Trajectories to Data-Centric Insights
… inhibition in asphaltene aggregation, and adsorption energy prediction. While each theme addresses unique challenges, they all contribute to quantitative understanding of interactions across scales, integrating structural, thermodynamic, and energetic perspectives to establish governing …
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Electrostatic Analysis of Nanoelectromechanical Systems
… highly delocalized and located near the Fermi energy. Adsorption energy indicates that the graphene flakes and nanoribbons are stable on clean Si(100) surfaces.
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Physical adsorption of argon, krypton and nitrogen on iron and pyrex at very low pressures
… not necessarily liquid-like and is a function of adsorption temperature. Comparisons were made between the modified and the original theories and it was found that the modified theory had a wider applicability and gave better data correlation for all five systems in the present study. It was found …
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Methane Storage and Adsorption Characteristics in Nanoporous Gas Shale
… energetic heterogeneity, where the interaction energy for each adsorption site was related to the multi-scale pore sizes and pore surface property. Besides, methane adsorptions on shale rocks were experimentally measured, and the proposed multi-site model was used to describe the measured …
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Fundamental understanding and design principles of oxide/metal surfaces for lithium storage
… have promising potentials to enable efficient energy distribution, sustainable transportation systems, and the widespread of renewable energy. One of the most critical challenges that limits their further advances is the limited ability to design efficient interfacial and surface chemistries …
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Investigation of the interaction of water with the calcite {1014} surface using ab-initio simulation
… a metastable dissociated state 1.77eV higher in energy was found. Molecular dynamics (MD) simulations of low water coverage reveal fluctuations in the H-O water bond when the H atom is directed towards a surface CO3 ion. Desorption of an H2O molecule was observed in simulations above 900K. Water …
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Studies of adsorption and stabilization of silica suspensions using well-defined polymeric dispersants
… between polymer and water dominated the free energy of mixing. The Flory-Huggins x parameter determined from light scattering was in the range 0.48 - 0.49 in water and 0.32 - 0.41 in ethanol. The Kuhn length for PEOX was determined to be 0.77 nm which corresponds to less than two monomer …
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Structure sensitivity of H2/D2 Isotopic Exchange on Pt/Al2O3 catalysts
… and pre-exponential factors for dissociating adsorption and associative desorption (Eads, Edes, and vads, vdes respectively) from the microkinetic model derived from the Bonhoeffer Farkas mechanism, this to perform a more in-depth analysis regarding the differences in activity when comparing …
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Organic fouling in membrane capacitive deionization systems
… pressure as well as 10-15% declines in salt adsorption and charge efficiency, and a similar increase in desalination energy over 20 hours of operation. The pressure increased overall, but showed cyclical increases and decreases suggesting that fouling was worsened with increased salt …
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Decorating Crystallites with Atoms and Small Molecules: A First-Principles Investigation
Adsorption of gaseous particles on solids offers a broad array of idiosyncratic functional properties such as those observed in scattering experiments. Nowadays, it is well-entrenched that physisorption acts as a precursor paving the way for chemisorption and subsequent catalytic processes. …
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The role of micropore size and chemical nature of the pore surface on the adsorption properties of activated carbon fibers
The adsorption isotherms of a series of progressively activated carbon fibers (ACF) with a range of surface areas from 760 $\rm m\sp2/g$ to 2420 $\rm m\sp2/g,$ prepared from phenolic precursors were examined with acetone, n-butane, benzene and nitrogen. The experimental results revealed a …
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Chemical Softness as a Predictor for Reactivity at Metal Surfaces
… problem was solved by correcting for a shift in energy reference with charge and by extrapolating to an infinitely sized unit cell. The local softness was visualised using isosurfaces and colourplots and was used to compare predicted reactivity between different sites on various metal surfaces. …
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First-principles molecular modeling of structure-property relationships and reactivity in the zeolite chabazite
… the zeolite chabazite was performed. Energies of adsorption of bases, deprotonation energies, and vibrational frequencies were calculated on a periodic chabazite (SSZ-13) model with various loadings of acid sites per unit cell, and with various structural framework defects. The four acidic oxygens …
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Effect of interface structure on film polarization and surface chemistry in ultra-thin TiO2/BaTiO3 Heterostructures
… applications in electronics, nanotechnology and energy harvesting. For example, when disparate oxides are integrated together in a heteroepitaxial system, the atomic-scale structure of the interface can dramatically influence the resulting properties of the material system. In this work, using …
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