Nature of Chemisorption on Titanium Carbide and Nitride

TL;DR

This study uses density-functional calculations to analyze atomic chemisorption on TiC(111) and TiN(111) surfaces, revealing pyramid-shaped adsorption energy trends and validating a concerted-coupling model across both materials.

Contribution

It extends the concerted-coupling model of chemisorption to TiN(111), demonstrating its applicability beyond TiC(111) and highlighting electronic structure similarities and differences.

Findings

Pyramid-shaped trends in adsorption energies for second- and third-period adatoms.

Validation of the concerted-coupling model on TiN(111).

Insights into electronic structure differences between TiC and TiN surfaces.

Abstract

Extensive density-functional calculations are performed to understand atomic chemisorption on the TiC(111) and TiN(111) surfaces, in particular the calculated pyramid-shaped trends in the adsorption energies for second- and third-period adatoms. Our previously proposed concerted-coupling model for chemisorption on TiC(111) is tested against new results for adsorption on TiN(111) and found to apply on this surface as well, thus reflecting both similarities and differences in electronic structure between the two compounds.