The role of surface hydroxyls in the entropy-driven adsorption and spillover of H2 on Au/TiO2 catalysts
A Mahdavi-Shakib, TN Whittaker, TY Yun… - Nature Catalysis, 2023 - nature.com
Hydrogen spillover involves the migration of H atom equivalents from metal nanoparticles to
a support. While well documented, H spillover is poorly understood and largely unquantified …
a support. While well documented, H spillover is poorly understood and largely unquantified …
Progress in accurate chemical kinetic modeling, simulations, and parameter estimation for heterogeneous catalysis
Chemical kinetic modeling in heterogeneous catalysis is advancing in its ability to provide
qualitatively or even quantitatively accurate prediction of real-world behavior because of …
qualitatively or even quantitatively accurate prediction of real-world behavior because of …
Effects of Si/Al ratio on the distribution of framework Al and on the rates of alkane monomolecular cracking and dehydrogenation in H-MFI
The aim of this study was to investigate the influence of Si/Al ratio on the locations of
exchangeable cations in H-MFI and on the monomolecular cracking and dehydrogenation …
exchangeable cations in H-MFI and on the monomolecular cracking and dehydrogenation …
Adsorption of C2−C8 n-Alkanes in Zeolites
BA De Moor, MF Reyniers, OC Gobin… - The Journal of …, 2011 - ACS Publications
Adsorption of n-alkanes has been studied in the industrially relevant zeolites H-FAU, H-BEA,
H-MOR, and H-ZSM-5 combining QM− Pot (MP2//B3LYP) with statistical thermodynamics …
H-MOR, and H-ZSM-5 combining QM− Pot (MP2//B3LYP) with statistical thermodynamics …
Benchmark first-principles calculations of adsorbate free energies
Adsorbate free energies are fundamental quantities in the microkinetic modeling of catalytic
reactions. In first-principles modeling, finite-temperature free energies are generally …
reactions. In first-principles modeling, finite-temperature free energies are generally …
CheKiPEUQ intro 1: Bayesian parameter estimation considering uncertainty or error from both experiments and theory
A common goal is extraction of physico‐chemical parameter values such as pre‐
exponentials and activation energies from experiment. Ever increasing knowledge from …
exponentials and activation energies from experiment. Ever increasing knowledge from …
Gas sorption and kinetics of CO2 sorption and transport in a polymorphic microporous MOF with open Zn (II) coordination sites
Sorption equilibrium and kinetics of CO 2, N 2 and CH 4 on a newly reported Zn-based
metal organic framework (Zn 4 (pydc) 4 (DMF) 2· 3DMF (1)) were studied to evaluate its …
metal organic framework (Zn 4 (pydc) 4 (DMF) 2· 3DMF (1)) were studied to evaluate its …
Development of a label-free SPR sensor for detection of matrixmetalloproteinase-9 by antibody immobilization on carboxymethyldextran chip
Surface plasmon resonance (SPR) immunosensor has been widely utilized for monitoring
antigen-antibody interactions. The sensor measures changes of refractive index upon …
antigen-antibody interactions. The sensor measures changes of refractive index upon …
Adsorption Thermodynamics and Intrinsic Activation Parameters for Monomolecular Cracking of n-Alkanes on Brønsted Acid Sites in Zeolites
Experimental measurements of the rate coefficient (k app) and apparent enthalpies and
entropies of activation (Δ H app and Δ S app) for alkane cracking catalyzed by acidic …
entropies of activation (Δ H app and Δ S app) for alkane cracking catalyzed by acidic …
A novel enzyme based SPR-biosensor to detect bromocriptine as an ergoline derivative drug
S Jabbari, B Dabirmanesh, SS Arab, M Amanlou… - Sensors and Actuators B …, 2017 - Elsevier
In the modern biomedical and therapeutic drug monitoring technology, development of high
performance sensing methods for ergoline derivative drug, bromocriptine (BC), is a critical …
performance sensing methods for ergoline derivative drug, bromocriptine (BC), is a critical …