Characterization of Acid and Basic Sites on Zirconia Surfaces and Nanoparticles by Adsorbed Probe Molecules: A Theoretical Study
Sign Up to like & getrecommendations! Published in 2020 at "Topics in Catalysis"
DOI: 10.1007/s11244-020-01328-6
Abstract: Acid and basic sites on monoclinic and tetragonal zirconia were investigated at the DFT level by computing IR and NMR properties of adsorbed probe molecules. Regular and stepped ZrO2 surfaces as well as stoichiometric zirconia… read more here.
Keywords: acid basic; study; basic sites; adsorbed probe ... See more keywords
Rapid tool for evaluation of acido‐basic properties of solid catalysts at high reaction temperature conditions using 2-propanol and benzyl alcohol as probe molecules
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Analytical and Applied Pyrolysis"
DOI: 10.1016/j.jaap.2021.105201
Abstract: Abstract We introduce a simple, fully automated and practical methodology to measure the relative activity of heterogeneous catalysts using probe molecules at operating temperature conditions employed in industrial processes. The applicability of this approach was… read more here.
Keywords: temperature conditions; probe molecules; benzyl alcohol; probe ... See more keywords
Perturbation Approach for Computing Infrared Spectra of the Local Mode of Probe Molecules.
Sign Up to like & getrecommendations! Published in 2017 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.6b00733
Abstract: Linear and two-dimensional infrared (IR) spectroscopy of site-specific probe molecules provides an opportunity to gain a molecular-level understanding of the local hydrogen-bonding network, conformational dynamics, and long-range electrostatic interactions in condensed-phase and biological systems. A… read more here.
Keywords: mode; molecular dynamics; perturbation; probe molecules ... See more keywords
Molecular Recognition of Fluorescent Probe Molecules with a Pseudopolyrotaxane Nanosheet
Sign Up to like & getrecommendations! Published in 2021 at "ACS Macro Letters"
DOI: 10.1021/acsmacrolett.0c00660
Abstract: Pseudopolyrotaxane nanosheets (PPRNS) are ultrathin two-dimensional (2D) materials fabricated via supramolecular self-assembly of β-cyclodextrin (β-CD) and poly(ethylene oxide)-b-poly(propylene oxi... read more here.
Keywords: recognition fluorescent; fluorescent probe; probe molecules; pseudopolyrotaxane nanosheet ... See more keywords
Diffusion and Friction Dynamics of Probe Molecules in Liquid n-Alkane Systems: A Molecular Dynamics Simulation Study
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Chemistry"
DOI: 10.1155/2019/8134904
Abstract: We present a molecular dynamics simulation study of the probe diffusion and friction dynamics of Lennard-Jones particles in a series of liquid n-alkane systems from C12 up to C400 at 318 K, 418 K, 518 K, and 618 K,… read more here.
Keywords: dependence; diffusion; alkane; friction ... See more keywords
Characterization of polar surface groups on siliceous materials by inverse gas chromatography and the enthalpy–entropy compensation effect
Sign Up to like & getrecommendations! Published in 2023 at "Frontiers in Chemistry"
DOI: 10.3389/fchem.2023.1084046
Abstract: Surface-modified porous silica is a well-established composite material. To improve its embedding and application behavior, adsorption studies of various probe molecules have been performed using the technique of inverse gas chromatography (IGC). For this purpose,… read more here.
Keywords: adsorption; probe molecules; gas chromatography; inverse gas ... See more keywords
A DFT Study on Single Brønsted Acid Sites in Zeolite Beta and Their Interaction with Probe Molecules
Sign Up to like & getrecommendations! Published in 2023 at "Catalysts"
DOI: 10.3390/catal13050833
Abstract: Zeolites are subjects of intensive research, as they have vast industrial applications. However, exact nature of catalytic active sites remains elusive. With this research, we attempt to shed light on the Brønsted acid sites in… read more here.
Keywords: probe molecules; nsted acid; acid; zeolite beta ... See more keywords