README

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Manuscript Information

Title: Synergistic Effects in Low-Temperature CO Oxidation on Cerium Oxide Surfaces

Authors: Lustemberg, Pablo; Yang, Chengwu; Wang, Yuemin; Ganduglia-Pirovano, M. Verónica; Wöll, Christof

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Description

This repository contains computational data associated with the manuscript mentioned above. The calculations were performed using the Vienna Ab initio Simulation Package (VASP) with versions 5.3.5, 6.3.0, and 6.4.2.

The provided data corresponds to the figures and references listed below. Each directory includes calculation input and output files for reproducibility and reference.


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Directory Structure

A. Figure 3

./fig3/initial.state
./fig3/final.state

Description: Reaction pathway for the formation of CO2 on a fully CO-covered CeO2−x surface using lattice oxygen. The Ce3+ ion in the second ceria tri-layer is explicitly shown in the top view of both states, enabling easy counting of the number of Ce3+ ions present in each state. 

B. Figure S3

./figS3/a
./figS3/b
./figS3/c
./figS3/d
./figS3/e
./figS3/f
./figS3/g

Description: Reaction path for the oxidation of CO to CO2 via the CO3 intermediate. The states a to g correspond to the intermediates along the reaction pathway.

C. Figure 4

./fig4/a
./fig4/b
./fig4/c
./fig4/d
./fig4/e
./fig4/f

Description: O2 adsorption on CeO2−x(111) surfaces with (a-b) Vss and (c-d) Vs oxygen vacancies, and (f) Superoxo@Vss-II shown in (b) with co-adsorbed CO. 

D. Figure 5

./fig5/a
./fig5/b
./fig5/b/hse
./fig5/c
./fig5/c/hse
./fig5/d
./fig5/d/hse
./fig5/e
./fig5/f

Description: Reaction pathway for the oxidation of CO to CO2 via the intermediate O22⁻ species. 

E. References

./references/CO2gas
./references/COgas
./references/CeO2.vss
./references/O2gas

Description: Contains calculations for gas-phase molecules (CO2, CO, O2) and CeO2−x surfaces with a subsurface oxygen vacancy and 2x2 periodicity.


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Contents

In each directory, you will find the following files:

INCAR.txt
KPOINTS.txt
OUTCAR.txt
OSZICAR.txt
POSCAR.txt
CONTCAR.txt

Note: Due to licensing restrictions, the POTCAR files are not included in this repository.


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Calculation Details

The calculations were performed using the Perdew-Burke-Ernzerhof (PBE) functional, except for directories labeled as hse, which include hybrid calculations using the HSE06 functional.

Usage

The data provided can be used to reproduce the results presented in the manuscript. Each directory corresponds to specific figures or references as detailed above. Please cite the manuscript if you use these data in your work.


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