QTNano - Atomistic insights from DFT calculations into the catalytic properties on ceria-lanthanum clusters for methane activation - J. Chem. Phys. 160, 244108 (2024)

The La2Ce2O7_SM-Data directory contains data related to the DFT calculations used in the analysis described in the "Atomistic Insights from DFT Calculations Into the Catalytic Properties on Ceria-Lanthanum Clusters for Methane Activation" article, published at The Journal of Chemical Physics (https://doi.org/10.1063/5.0198986).

For each data set, the following VASP files are included: POSCAR, INCAR, KPOINTS, OSZICAR and OUTCAR. The document is organized as follows:

1) The root directory contains four subdirectories: (i) adsorbed_configurations, (ii) clusters, and (iii) distance_CH3_cluster, (iv) bulk.

2) The adsorbed_configurations subdirectory contains calculations of adsorbed systems, where the CH4, CH3, H, and CH3+H species are adsorbed in clusters of (La2Ce2O7)n with n=2, 4, and 6. The directories are named according to the following nomenclature: adsorbate_cluster_xxx, where xxx represents the structure number.

3) The clusters subdirectory contains data related to the calculations of the most stable structures of the gas-phase clusters: La4Ce4O14, La8Ce8O28 and La12Ce12O42.

4) The distance_CH3_cluster subdirectory contains the optimization files related to the configurations presented in Figure 8 of subsection 3.3 of the manuscript, named according to the following nomenclature CH3_cluster_xxx, where xxx represents the structure number.

5) The bulk subdirectory contains the data of bulk calculation.