Theoretical Analysis of K Adsorption on TiO₂(110) Rutile Surface

Abstract

The interaction between K atoms and the (110) rutile surface was analyzed by performing ab initio Hartree−Fock calculations and molecular dynamics simulations, demonstrating that the interaction is mainly electrostatic. The preferential sites of adsorption were determined, and the effect of the coverage was studied. Our results show a maximum coverage from which it is not possible to model the deposition process by a classical method. This limit corresponds to a K/Ti(surface) ratio of 0.40, which could be related to the maximum decrease of the work function found experimentally.

First-principles study of potassium adsorption onTiO2surfaces

“…The adsorbed ions tend to occupy positions between either ''bridging'' or in ''plane'' oxygen ions with reported K-O distances similar to those in the current study. 52,51 The electronic structure of the surface is also strongly influenced by potassium adsorption. The Mulliken charge populations are compared to that of the clean surface in Table II.…”

Surface defect (Ti3+) controlling in the first step on the anatase TiO2 nanocrystal by using sol–gel technique

“…However, this mechanism is impossible to be the main mechanism for the surface defect creation on anatase in this work. This is because (i) the removal of a lattice oxygen atom can occur when crystalline TiO 2 is treated at high temperature in the presence of reduced gas (H 2 , CO, or vacuum) but the surface defect creation in this work was done at mild temperature in the presence of oxidized gas (air) and (ii) based on the predominant surface, a lattice oxygen atom on (1 0 1) anatase (which is largely predominant surface in the equilibrium crystal of anatase [21,22,[43][44][45]) is more difficult to remove than that of (1 1 0) rutile (which is the predominant surface of rutile [46,47]), so that the removal of lattice oxygen atom on anatase should occur at higher temperature (with the presence of reduced gas) than that of rultile phase. Therefore, we infer that the surface defect creation in the first step is not attributed to the removal of lattice oxygen atom.…”

Adsorption mechanism of arg-gly-asp on rutile TiO2 (110) surface in aqueous solution

“…Předota et al 15 and Zhang et al 16 simulated the interaction between TiO 2 surface and aqueous solution containing Rb + , Sr 2+ , Zn 2+ , Na + , Ca 2+ , and Cl − by MD. Besides, Calzado et al 17 and San Miguel et al 18 simulated K and Na ions adsorption on TiO 2 ͑110͒ by ab initio and MD, respectively.…”