Elucidating Thermodynamics and Kinetics of Co-Oxidation-Induced Missing-Row Reconstruction of Rh(110) via DFT Methods

This work used DFT calculations to study adsorbate induced reconstruction on Rh(110). Coverage dependent formation and binding energies of O and CO species on Rh(110) show a missing-row type (1 X 2) reconstruction of the Rh(110) surface as a result of adsorbate binding. O adsorbates at 0.5 ML coverage bind to pseudo 3-fold sites of Rh(110)-(1 x 2) surface. CO adsorption on Rh(110) surface is not coverage dependent. Nudge Elastic Band (NEB) calculations suggest CO can facilitate missing row reconstruction on Rh(110) surface. Comparison to experimental CO oxidation reaction studies on Rh(110) support CO induced reconstruction nucleating from defect sites.