Trends in Atomic Adsorption on Titanium Carbide and Nitride
Aleksandra Vojvodic, Carlo Ruberto, Bengt I. Lundqvist (Dept. of, Applied Physics, Chalmers University of Technology, Goteborg, Sweden)
TL;DR
This study uses density-functional calculations to analyze atomic chemisorption on TiC and TiN surfaces, revealing similar trends and strong adsorption energies, with implications for understanding surface interactions in these materials.
Contribution
It demonstrates that a concerted-coupling model for chemisorption on TiC also applies to TiN, highlighting similar adsorption behaviors on both surfaces.
Findings
Strongest adsorption for O, C, N, S, and F.
Record-high adsorption energy for O (8.4-8.8 eV).
Similar adsorption trends on TiC and TiN surfaces.
Abstract
Extensive density-functional calculations on atomic chemisorption of H, B, C, N, O, F, Al, Si, P, S, and Cl on the polar TiC(111) and TiN(111) yield similar adsorption trends for the two surfaces: (i) pyramid-like adsorption-energy trends along the adatom periods; (ii) strongest adsorption for O, C, N, S, and F; (iii) large adsorption variety; (iv) record-high adsorption energy for O (8.4-8.8 eV). However, a stronger adsorption on TiN is found for elements on the left of the periodic table and on TiC for elements on the right. The results support that a concerted-coupling model, proposed for chemisorption on TiC, applies also to TiN.
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