Journal of Catalysis

Coordinates of structures used for vibrational calculations.

This data set includes estimated rates of acetone hydrogenation at zero time on stream for various species partial pressures and temperatures; a matlab script used for simple solution of the microkinetic model in a specified rate control scenario for a given initial parameter set and experimental conditions; and a matlab script that performs data reconciliation and parameter estimation.

The present study describes the synthesis of pharmaceutically relevant N-heterocycles like substituted quinolines, acridines and 1,8-naphthyridines in water under air using alcohols in presence of a new water soluble Ir-complex. The viability of this approach was demon-strated by the efficient synthesis of biologically active natural product (±)-galipinine and gram scale synthesis of various N-heteroaromatics. Kinetic experiments and DFT calculations suggested a concerted outer sphere mechanism for the dehydrogenation of alcohols.

The experimental data include both raw and processed data that present in the paper. The data are in the fomat of Origin.

Datasets supporting the publication 'Design of technical ZnO/ZrO2 catalysts for CO2 hydrogenation to green methanol'

This folder contains simulation input files and datasets for estimation of Henry coefficient, enthalpy of adsorption at zero loading, pure component adsorption isotherms for C7 isomers in BEA-type zeolite at 500K and 576K.

This folder contains simulation input files and datasets for estimation of Henry coefficient, enthalpy of adsorption at zero loading, pure component adsorption isotherms for C7 isomers in BEA-type zeolite at 500K and 576K.

The data set contains all the relaxed structures in CONTCAR files and can be visualized with VESTA which is an open access program and can be downloaded online https://jp-minerals.org/vesta/en/. The related calculated total energy and input set parameters could be seen in the OUTCAR files. And the band structure pdos can be obtained from vasprun by p4vasp

The data set contains all the relaxed structures in CONTCAR files and can be visualized with VESTA which is an open access program and can be downloaded online https://jp-minerals.org/vesta/en/. The related calculated total energy and input set parameters could be seen in the OUTCAR files. And the band structure pdos can be obtained from vasprun by p4vasp

This dataset supplements the publication "Impact of Hydrogen Concentration for CO2 reduction on PdHx: A Combination study of Cluster Expansion and Kinetics Analysis" by Changzhi Ai, Jin Hyun Chang, Alexander Sougaard Tygesen, Tejs Vegge and Heine Anton Hansen.The dataset consists of an ASE database of PdHx for all sites.