ifilot / microkinetic-datasets-methanation-fts

Microkinetic Modelling Dataset

This repository contains three datasets for performing microkinetic simulations.

• CO2 methanation over a Co(1121) lattice [1]
• CO2 methanation over a NiMn catalyst [2]
• Fischer-Tropsch synthesis over a dual-site Co(0001)xCo(1121) lattice [3]

These datasets are based on the following publications

1. W. Chen; R. Pestman; B. Zijlstra; I.A.W. Filot; E.J.M. Hensen, Mechanism of cobalt-catalyzed co hydrogenation: 1. methanation, ACS Catal., 2017, 7, 8061-8071.

   doi: 10.1021/acscatal.7b02757

2. W.L. Vrijburg; E. Moioli; W. Chen; M. Zhang; B.J.P. Terlingen; B. Zijlstra; I.A.W. Filot; A.Zuttel; E.A. Pidko; E.J.M. Hensen, Efficient Base-Metal NiMn/TiO2 Catalyst for CO2 Methanation, ACS Catal., 2019, 9, 7823-7839.

   doi: 10.1021/acscatal.9b01968

3. B. Zijlstra; R. J. P. Broos; W. Chen; G. L. Bezemer; I. A. W. Filot; E. J. M. Hensen, The vital role of step-edge sites for both co activation and chain growth on cobalt fischer-tropsch catalysts revealed through first-principles-based microkinetic modeling including lateral interactions, ACS Catal., 2020, 10, 9376-9400.

   doi: 10.1021/acscatal.0c02420

For more information on the formatting of these files, please consult the MKMCXX wiki.