Data science assisted investigation of catalytically active copper hydrate in zeolites for direct oxidation of methane to methanol using H2O2
Open Access
- 22 January 2021
- journal article
- research article
- Published by Springer Science and Business Media LLC in Scientific Reports
- Vol. 11 (1), 1-10
- https://doi.org/10.1038/s41598-021-81403-4
Abstract
Dozens of Cu zeolites with MOR, FAU, BEA, FER, CHA and MFI frameworks are tested for direct oxidation of CH4 to CH3OH using H2O2 as oxidant. To investigate the active structures of the Cu zeolites, 15 structural variables, which describe the features of the zeolite framework and reflect the composition, the surface area and the local structure of the Cu zeolite active site, are collected from the Database of Zeolite Structures of the International Zeolite Association (IZA). Also analytical studies based on inductively coupled plasma-optical emission spectrometry (ICP-OES), X-ray fluorescence (XRF), N2 adsorption specific surface area measurement and X-ray absorption fine structure (XAFS) spectral measurement are performed. The relationships between catalytic activity and the structural variables are subsequently revealed by data science techniques, specifically, classification using unsupervised and supervised machine learning and data visualization using pairwise correlation. Based on the unveiled relationships and a detailed analysis of the XAFS spectra, the local structures of the Cu zeolites with high activity are proposed.Funding Information
- Japan Science and Technology Agency (16H06131)
- Core Research for Evolutional Science and Technology (JPMJCR17P2)
This publication has 50 references indexed in Scilit:
- The Active Site of Methanol Synthesis over Cu/ZnO/Al 2 O 3 Industrial CatalystsScience, 2012
- Direct Catalytic Conversion of Methane to Methanol in an Aqueous Medium by using Copper‐Promoted Fe‐ZSM‐5Angewandte Chemie, 2012
- Catalytic conversion of methane to methanol over Cu–mordeniteChemical Communications, 2011
- ATHENA,ARTEMIS,HEPHAESTUS: data analysis for X-ray absorption spectroscopy usingIFEFFITJournal of Synchrotron Radiation, 2005
- Selective Oxidation of Methane by the Bis(μ-oxo)dicopper Core Stabilized on ZSM-5 and Mordenite ZeolitesJournal of the American Chemical Society, 2005
- The Development of Descriptors for Solids: Teaching “Catalytic Intuition” to a ComputerAngewandte Chemie, 2004
- Influence of geometry-limited diffusion on the selective catalytic reduction of NO by hydrocarbons over Cu-exchanged zeoliteApplied Catalysis B: Environmental, 2001
- Size- and support-dependency in the catalysis of goldCatalysis Today, 1997
- Multiple-scattering calculations of x-ray-absorption spectraPhysical Review B, 1995
- Neural network as a tool for catalyst developmentCatalysis Today, 1995