A first-principles study of H₂O adsorption and dissociation on the SrTiO₃(100) surface

Quantum Chemical Study of Water Adsorption on the Surfaces of SrTiO3 Nanotubes

“…The resultsofa bi nitio studies of water adsorption on perovskites, [6,7,9,10] agree,i ng eneral,w ith the abovementioned experimental data. In the mostf avorable position on the SrO-terminateds urface, aw ater oxygen atom directly interacts with as urfaceS r 2 + ion;t he H 2 Om olecule has an inclinedo rientation, thus forming as hort hydrogen bond with at erminal oxygen atom.A fter dissociation of the water molecule, one of the water protons moves to at erminal oxygen atom and forms ah ydroxy group, which retains ah ydrogen bond with the hydroxy group that arises in place of the former water molecule.…”

“…Consequently,w ater dissociation is energeticallyu nfavorable on the TiO 2 -terminated surface of cubic SrTiO 3 ,i na ccordance with selected quantum-chemical calculations [6] ande xperimental measurements. [39] However,f urtherc alculations [9,10] indicated that reducing the density of the adsorption layer and/or extendingt he simulation unit cell increases the probability of water-molecule dissociation on TiO 2 -terminated surfaces, owing to an increaseo ft he number of positions ando rientations of adsorbed water molecules and the possibility of implementing mixed (dissociative and molecular) adsorption. The wrinkling of the perovskite surfacec an also promote water dissociation.…”

“…To date, ab initio studies of water adsorption on crystal surfaces have been made for aw ide class of metal oxides. Amongt hem the binary and ternary oxides of group IV metalsa re of particular interest, because of their important applications.S ignificant information on the structure of bare [1][2][3][4][5] and hydrated [1,[6][7][8][9][10][11][12][13] surfaces of these substances is available. In particular,arecent review [5] presentst he results of calculations of surface relaxations, ener-getics, andb onding properties for ABO 3 perovskite (001), (011), and (111)s urfaces using predominantly ah ybrid description of exchange within as cope of the density functional theory (DFT).…”

“…In particular,arecent review [5] presentst he results of calculations of surface relaxations, ener-getics, andb onding properties for ABO 3 perovskite (001), (011), and (111)s urfaces using predominantly ah ybrid description of exchange within as cope of the density functional theory (DFT). The ab initio studies [6][7][8][9][10][11][12][13] of hydration of pure and modified surfaces of perovskites (titanates, zirconates, and hafnates) provide useful information about the state of adsorbed water molecules in these systems.…”

First-principles investigations of electronic and magnetic properties of SrTiO3(001) surfaces with adsorbed ethanol and acetone molecules

“…13,14 Many theoretical and experimental studies have been carried out for SrTiO 3 (001) surfaces with water as an adsorbate on perfect, stepped, or reduced surfaces in order to identify the catalytic active sites on the surface. [15][16][17][18] Recently theoretical investigations have been published using other molecules such as methanol molecules (CH 3 OH), 19 acetaldehyde (CH 3 CHO), 20 CO, 21 NO, 22 and oxygen adatoms. 23 Like other substrates, STO is usually ultrasonically and chemically cleaned in pure water, acetone, ethanol, or KOH solution in order to remove any trace of impurities which might contaminate the sample during the experiment.…”