What question did this study set out to answer?

The research aims to explore the mechanisms underlying CO adsorption and vibrational responses on anatase TiO2.

April 15, 2026Open Access

Mechanistic insights into facet-dependent CO adsorption and vibrational responses on anatase TiO2: periodic quantum-mechanical calculations

Key Points

The research aims to explore the mechanisms underlying CO adsorption and vibrational responses on anatase TiO2.
Conducted periodic calculations using the Vienna ab initio package (VASP).
Employed various functionals including GGA-PBE and B3LYP.
Used the ORCA package for cluster calculations.
Applied the CCSD(T)/aug-cc-pV5Z level of theory for localized average ionization energy.
Identified significant facet-dependent behaviors in CO adsorption.
Revealed distinct vibrational responses associated with different adsorption sites on TiO2.
Established the reliability of quantum-mechanical methods for studying surface interactions.

Abstract

All periodic calculations were performed using the Vienna ab initio package (VASP), employing the GGA-PBE functional and a plane-wave basis set, with the projector-augmented wave (PAW) method for the description of core electrons. All cluster calculations were performed using the ORCA package. We employed the PBE and B3LYP functionals, as well as the MP2 wavefunction-based method, all with the TZVP basis set. For the localized average ionization energy (ALIE), we employed the CCSD(T)/aug-cc-pV5Z level of theory.

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Authors

Jaroslav Vacek

Pavel Hobza

Dana Nachtigallová

Journals

Journal of Molecular Modeling

Actions

Institutions

Palacký University Olomouc

Czech Academy of Sciences, Institute of Organic Chemistry and Biochemistry

VSB - Technical University of Ostrava

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Mechanistic insights into facet-dependent CO adsorption and vibrational responses on anatase TiO2: periodic quantum-mechanical calculations

Key Points

Abstract

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Discussion

Authors

Journals

Actions

Institutions

References and Citations

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Discussion

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