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Title: Formaldehyde adsorption and decomposition on rutile (110): A first-principles study

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Sponsoring Org.:
USDOE Office of Science (SC), Biological and Environmental Research (BER) (SC-23)
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Resource Type:
Journal Article: Publisher's Accepted Manuscript
Journal Name:
Surface Science
Additional Journal Information:
Journal Volume: 652; Journal Issue: C; Related Information: CHORUS Timestamp: 2017-10-04 21:07:32; Journal ID: ISSN 0039-6028
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Citation Formats

Liu, Liming, and Zhao, Jin. Formaldehyde adsorption and decomposition on rutile (110): A first-principles study. Netherlands: N. p., 2016. Web. doi:10.1016/j.susc.2015.12.036.
Liu, Liming, & Zhao, Jin. Formaldehyde adsorption and decomposition on rutile (110): A first-principles study. Netherlands. doi:10.1016/j.susc.2015.12.036.
Liu, Liming, and Zhao, Jin. Sat . "Formaldehyde adsorption and decomposition on rutile (110): A first-principles study". Netherlands. doi:10.1016/j.susc.2015.12.036.
title = {Formaldehyde adsorption and decomposition on rutile (110): A first-principles study},
author = {Liu, Liming and Zhao, Jin},
abstractNote = {},
doi = {10.1016/j.susc.2015.12.036},
journal = {Surface Science},
number = C,
volume = 652,
place = {Netherlands},
year = {Sat Oct 01 00:00:00 EDT 2016},
month = {Sat Oct 01 00:00:00 EDT 2016}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record at 10.1016/j.susc.2015.12.036

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Cited by: 7works
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  • The adsorption of antimony atom on the Ag(110) surface has been studied within the density functional theory framework. It was turned out that Sb-Ag surface alloy was formed in which Sb atoms substitute Ag atom in the outermost layer and subsurface site absorption was not preferred, suggesting that Sb is well segregated to the surface. Geometric analysis showed that rumpling between substitutional Sb and Ag in the alloy surface is negligible. These results are found to agree well with the experimental finding of Nascimento et al. [Surf. Sci. 572 (2004) 337]. In addition, investigation of the diffusion of Ag atommore » on bare and Sb-covered Ag(110) surface showed that Ag adatoms will jump along the so call in-channel direction and Sb substitution has little effect on the diffusion of Ag adatoms on Ag(110) surface. Such diffusion behavior was found to be different from that of Ag adatoms on Ag(111) surface, where the diffusion energy barrier was reported to be significantly increased upon Sb substitution [Phys. Rev. Lett. 73 (1993) 2437].« less
  • The adsorption and diffusion of potassium and oxygen on Rh(110), as well as the co-adsorption of K and O and its effect on K diffusion, has been studied using periodic density functional theory (DFT) calculations (PW91-GGA). On both the non-reconstructed (1x1) and the missing-row (MR) reconstructed surfaces, O prefers the short bridge site at low coverage, with a binding energy of ca. -5.2 eV at 1/4 ML. At theta_O>1/2 ML O atoms occupy alternating threefold sites along the ridge and forms a zigzag pattern. Interaction with the ridge sites is enhanced by the MR reconstruction. K prefers to be inmore » the trough, with a binding energy of -2.3 eV on the (1x1) surface and -2.9 eV on the MR surface at 1/8 ML. Thus the adsorption of both O and K at low to medium coverage promotes the MR reconstruction. The co-adsorption of K and O enhances the binding energy of K to a maximum of -3.6 eV at the highest oxygen coverage studied, 1-3/8 ML. Oxygen adsorption is also stabilized by K, though to a smaller extent on a per-O atom basis. On both surfaces, K prefers to diffuse in the [110] direction with a barrier of ca. 0.05 eV. O diffusion also prefers the [110] direction on the MR surface but is not clearly anisotropic on the (1x1) surface. The barrier to O diffusion ranges from 0.6~0.8 eV depending on the coverage and reconstruction. In the presence of co-adsorbed O, the diffusion barrier of K tops out at ca. 0.12 eV, much lower than earlier estimates based on mean-field models. Possible reasons for this apparent contradiction are discussed.« less
  • We have investigated the structural and electronic properties of water molecule adsorbed silicon dioxide (α-SiO{sub 2}) [110] surface and analyzed the influence of water molecule on its energetics, structure and electronic properties using density functional theory based first principles calculations. The inhomogeneous topology of the α-SiO{sub 2} clean surface promotes a total charge density displacement on the adsorbed water molecule and giving rise to electron-rich as well as hole-rich region. The electronic charge transfer from a α-SiO{sub 2} to the water molecule occurs upon the formation of a partially occupied level laying above conduction band level.
  • The adsorption of CO on TiO{sub 2}(110) is investigated using the full-potential linearized-augmented-plane-wave method. The equilibrium structures of the clean and adsorbed TiO{sub 2}(110) surfaces are optimized through total-energy and atomic force calculations. Two geometries of CO absorption, namely, OC-Ti and CO-Ti, were considered. It is found that the former orientation is preferred. The calculated adsorption energy and redshift of the CO stretch frequency based on the local-density approximation are 0.79 eV/molecule and 23 cm-1, respectively. The gradient corrections reduce the CO-TiO{sub 2} binding energy to 0.25 eV/molecule. CO interacts with the TiO{sub 2}(110) substrate mainly via its 5{sigma} state.more » Significant charge redistribution is involved in the CO/TiO{sub 2}(110) interaction, which changes the Coulomb potential and subsequently causes large shifts in the core and valence states of the CO adsorbate.« less
  • The adsorption and reaction of formaldehyde (CH 2O) on the oxidized rutile TiO 2(110) surface were studied by temperature programmed desorption (TPD), scanning tunneling microscopy (STM), infrared reflection-absorption spectroscopy (IRRAS) and density functional theory (DFT) calculations. The experimental and theoretical data reveal the presence of various species depending on the temperature and coverage. After formaldehyde adsorption on TiO 2(110) at 65 K, the multilayer CH 2O was detected, which desorbs completely upon heating to 120 K. The isolated CH 2O monomer was identified after submonolayer adsorption at low temperatures (45-65 K), in which CH 2O is bound to the surfacemore » Ti5c sites via σ-donation and adopts a tilted geometry. With heating to higher temperatures the CH 2O monomers remain stable up to 70 K and then undergo coupling reactions to form paraformaldehyde (polyoxymethylene, POM) at the Ti 5c rows. The POM chain is oriented primarily along the [001] direction in a slightly disordered configuration. POM becomes the predominant species at 120 K and is decomposed releasing CH 2O at about 250 K. In addition, dioxymethylene (DOM) was detected as minority species formed via reaction of Ti 5c-bound CH 2O with both neighboring O 2c along the [1-10] direction and oxygen adatoms (Oad) at Ti 5c sites along [001] on the oxidized TiO 2(110) surface.« less