Blar i Fakultet for naturvitenskap (NV) på tidsskrift "Physical Chemistry, Chemical Physics - PCCP"
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A procedure to find thermodynamic equilibrium constants for CO2 and CH4 adsorption on activated carbon
(Journal article; Peer reviewed, 2015)Thermodynamic equilibrium for adsorption means that the chemical potential of gas and adsorbed phase are equal. A precise knowledge of the chemical potential is, however, often lacking, because the activity coefficient of ... -
Alkaline manganese electrochemistry studied by in situ and operando spectropscopic methods - metal dissolution, oxide formation and oxygen evolution
(Journal article; Peer reviewed, 2019)Manganese-based systems are considered as candidate electrocatalysts for the electrochemical oxygen evolution reaction (OER), because of their abundance in biochemical oxygen producing catalyst systems. In this work, the ... -
Charge transfer quantification in a SnOx/CuPc semiconductor heterostructure: investigation of buried interface energy structure by photoelectron spectroscopies
(Journal article; Peer reviewed, 2017)A tin oxide/copper phthalocyanine (CuPc) layer stack was investigated with two complementary photoemission methods. Non-destructive analysis of the electronic properties at the SnOx/CuPc interface was performed applying ... -
Chemical tracer diffusion of Sr and Co in polycrystalline Ca-deficient CaMnO3-δ with CaMn2O4 precipitates
(Journal article; Peer reviewed, 2018)Diffusivity on the A- and B-site of polycrystalline perovskite CaMnO3-δ with Ca deficiency and spinel CaMn2O4 (marokite) as a secondary phase was studied using chemical tracers and secondary ion mass spectrometry (SIMS) ... -
Controlling amphipathic peptide adsorption by smart switchable germanium interfaces
(Journal article; Peer reviewed, 2022)The in situ control of reversible protein adsorption to a surface is a critical step towards biofouling prevention and finds utilisation in bioanalytical applications. In this work, adsorption of peptides is controlled by ... -
The effect of cation size on structure and properties of Ba-based tetragonal tungsten bronzes Ba4M2Nb10O30 (M = Na, K or Rb) and Ba4M2Nb8Ti2O30 (M = Ca or Sr)†
(Peer reviewed; Journal article, 2024)The second largest family of oxide ferroelectrics, after perovskites, are the tetragonal tungsten bronzes (TTB) with the general formula A24A12C4B12B28O30. Cation disorder in TTBs is known to occur if the size difference ... -
Electrical conductivity and thermopower of (1-x) BiFeO3 - xBi(0.5)K(0.5)TiO(3) (x=0.1, 0.2) ceramics near the ferroelectric to paraelectric phase transition
(Journal article; Peer reviewed, 2015)Ferroelectric BiFeO3 has attractive properties such as high strain and polarization, but a wide range of applications of bulk BiFeO3 are hindered due to high leakage currents and a high coercive electric field. Here, we ... -
Electrode potential dependent desolvation and resolvation of germanium(100) in contact with aqueous perchlorate electrolytes
(Journal article; Peer reviewed, 2017)The electrode potential dependence of the hydration layer on an n-Ge(100) surface was studied by a combination of in situ and operando electrochemical attenuated total reflection infrared (ATR-IR) spectroscopy and real ... -
Electronic properties of reduced molybdenum oxides
(Journal article; Peer reviewed, 2017)The electronic properties of MoO3 and reduced molybdenum oxide phases are studied by density functional theory (DFT) alongside characterization of mixed phase MoOx films. Molybdenum oxide is utilized in compositions ranging ... -
Equilibrium properties of the reaction H2=2H by classical molecular dynamics simulations
(Journal article; Peer reviewed, 2014)We have developed a classical molecular dynamics model for the hydrogen dissociation reaction, containing two- and three-particle potentials derived by Kohen, Tully and Stillinger. Two fluid densities were investigated for ... -
Geometrical flexibility of platinum nanoclusters: impacts on catalytic decomposition of ethylene glycol
(Journal article; Peer reviewed, 2017)Catalytic decomposition of ethylene glycol on the Pt13 cluster was studied as a model system for hydrogen production from a lignocellulosic material. Ethylene glycol was chosen as a starting material because of two reasons, ... -
Improved lifetime and stability of copper species in hierarchical, copper-incorporated CuSAPO-34 verified by catalytic model reactions
(Peer reviewed; Journal article, 2021)The first successful synthesis of hierarchical CuSAPO-34 (3.9 wt% Cu) is reported using the polymer Pluronic F127 as a mesoporous structure directing agent (SDA). X-Ray absorption spectroscopy (XAS) revealed single site ... -
Insight into the role of excess hydroxide ions in silicate condensation reactions
(Peer reviewed; Journal article, 2023)The formation of silicate oligomers in the early stages is key to zeolite synthesis. The pH and the presence of hydroxide ions are important in regulating the reaction rate and the dominant species in solutions. This paper ... -
Interaction of hydrated metals with chemically modified hexagonal boron nitride quantum dots: wastewater treatment and water splitting
(Journal article; Peer reviewed, 2020)The electronic and adsorption properties of chemically modified square hexagonal boron nitride quantum dots are investigated using density functional theory calculations. The free energy and frequency calculations show ... -
Is the doped MoS2 basal plane an efficient hydrogen evolution catalyst? Calculations of voltage-dependent activation energy
(Peer reviewed; Journal article, 2023)Transition metal dichalcogenides are cheap and earth-abundant candidates for the replacement of precious metals as catalyst materials. Experimental measurements of the hydrogen evolution reaction (HER), for example, have ... -
Material properties particularly suited to be measured with helium scattering: selected examples from 2D materials, van der Waals heterostructures, glassy materials, catalytic substrates, topological insulators and superconducting radio frequency materials
(Peer reviewed; Journal article, 2021)Helium Atom Scattering (HAS) and Helium Spin-Echo scattering (HeSE), together helium scattering, are well established, but non-commercial surface science techniques. They are characterised by the beam inertness and very ... -
Mechanism of the potential-triggered surface transformation of germanium in acidic medium studied by ATR-IR spectroscopy
(Journal article; Peer reviewed, 2016)In acidic solution, germanium surfaces undergo a transformation to hydrogen-terminated surfaces at sufficiently negative electrode potentials. Herein, we used in situ and operando attenuated total reflection infrared ... -
Molecular alignment in molecular fluids induced by coupling between density and thermal gradients
(Journal article; Peer reviewed, 2016)We investigate, using non-equilibrium molecular dynamics simulations and theory, the response of molecular fluids confined in slit pores under the influence of a thermal gradient and/or an applied force. The applied force ... -
Multiscale partial charge estimation on graphene for neutral, doped and charged flakes
(Journal article; Peer reviewed, 2018)The minimal-basis iterative stockholder (MBIS) and restrained electrostatic potential (RESP) methods were applied to examine the effects of edges and of nitrogen and boron dopants on the atomic partial charges of neutral ... -
Non-equilibrium thermodynamics as a tool to compute temperature at the catalyst surface
(Journal article; Peer reviewed, 2019)The surface temperature is computed for a heterogeneous catalytic reaction model, namely the oxidation of carbon monoxide on platinum. The surface temperature was found using non-equilibrium thermodynamic theory, a theory ...