Nature, strength, and consequences of indirect adsorbate interactions on metals
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Challenging ground and excited state problems in the chemistry of common organic chromophores are investigated with state-of-the-art quantum chemical methods. We present a comprehensive excited state molecular dynamics analysis of (a) fundamental building ...
STM conductance spectroscopy and mapping has been used to analyze the impact of molecular adsorption on the quantized electronic structure of individual metal nanoparticles. For this purpose, isophorone and CO2, as prototype molecules for physisorptive and ...
Using a combination of density functional theory and lattice models, we study the effect of CO2 adsorption in an amine functionalized metal-organic framework. These materials exhibit a step in the adsorption isotherm indicative of a phase change. The press ...
Potassium hydroxide (KOH) modified network-type carbon spheres (CSs) with abundant oxygen-rich groups were synthesized using a simple hydrothermal carbonization (HTC) of glucose precursor and utilized for the adsorptive removal of cadmium(II) heavy metal a ...
Using density functional theory, we systematically compute and investigate the binding enthalpies of 14 different small molecules in a series of isostructural metalorganic frameworks, M-MOF-74, with M = Mg, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn. The small ...
The study of oxygen chemisorption on single-walled carbon nanotubes generally relies on simple atomistic models and hence hampers the possibility to understand whether nanotube size or adduct concentration have a role in determining the surface adsorbate i ...
Contamination of the environment by anthropogenic volatile organic compounds (VOC) became of major concern during the last decades. Present in gas streams of many industrial exhausts, they are harmful and detrimental for both human health and environment e ...
Novel efficient adsorbents for acetaldehyde removal from diluted gas streams (similar to 1300 ppmv) have been developed. The adsorbents combine the properties of activated carbon fibers (ACF) and nanoparticles (NPs) of basic metal oxides (La2O3, CaO, MgO, ...
We employ dispersion-corrected density-functional theory to study the adsorption of tetrapyrrole 2H-porphine (2H-P) at Cu(111) and Ag(111). Various contributions to adsorbate-substrate and adsorbate-adsorbate interactions are systematically extracted to an ...
We use Ca doping during growth of one- and two-monolayer-thick MgO films on Ag(100) to identify the adsorption sites of individual adatoms with scanning tunnelingmicroscopy. For thiswe combine atomic resolution images of the bare MgO layer with images of t ...