DFT study of Au adsorption on pure and Pt-decorated γ-alumina (110) surface
Sign Up to like & getrecommendations! Published in 2017 at "Applied Surface Science"
DOI: 10.1016/j.apsusc.2017.04.203
Abstract: Abstract In this study, the adsorption properties of a Pt-decorated γ-Al 2 O 3 (110) surface (Pt-alumina) were investigated to determine the favorable sublayer for Au adsorption using first principles calculations. After full structural relaxation… read more here.
Keywords: adsorption; 110 surface; surface; decorated alumina ... See more keywords
Searching for the rate determining step of the H2S reaction on Fe (110) surface
Sign Up to like & getrecommendations! Published in 2020 at "Applied Surface Science"
DOI: 10.1016/j.apsusc.2020.147470
Abstract: Abstract The adsorption and dissociation of H2S on Fe surface play a key role in carburization condition and a detailed understanding of the kinetics and rate-determining step of this process from an atomistic modeling perspective… read more here.
Keywords: adsorption; rate determining; 110 surface; surface ... See more keywords
Observations of carbon–carbon coupling of 4,4ʺ-dibromo-p-terphenyl on Cu(110) surface at molecular level
Sign Up to like & getrecommendations! Published in 2017 at "Chinese Chemical Letters"
DOI: 10.1016/j.cclet.2016.06.036
Abstract: The carbon–carbon couplings of 4,4ʺ-dibromo-p-terphenyl (DBTP) on Cu(110) surface have been investigated at a single molecular level by scanning tunneling microscopy. After annealing at 353 K, a mixture of parallel non-organometallic and organometallic intermediates of DBTP… read more here.
Keywords: carbon; 110 surface; molecular level; carbon carbon ... See more keywords
Insights into the mechanism of lead species adsorption over Al2O3 sorbent.
Sign Up to like & getrecommendations! Published in 2021 at "Journal of hazardous materials"
DOI: 10.1016/j.jhazmat.2021.125371
Abstract: Al2O3 is regarded as an effective sorbent to capture lead from flue gas. The adsorption behaviors of different species of lead (Pb, PbO, PbCl and PbCl2) on the Al2O3 surfaces were explored based on density… read more here.
Keywords: adsorption; 110 surface; surface; different species ... See more keywords
First-principles comparative study of UN and Zr corrosion
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Nuclear Materials"
DOI: 10.1016/j.jnucmat.2019.06.017
Abstract: Abstract We studied surface corrosion effects on Zr and UN using first-principles density functional theory-based calculations. We focused on the energetics of Zr (1000), UN (100) and UN (110) surfaces, exposed to water and oxygen.… read more here.
Keywords: surface; comparative study; principles comparative; first principles ... See more keywords
(111), (001), and (110) surface effects on the stability and electronic-magnetic properties of Mn3P alloy
Sign Up to like & getrecommendations! Published in 2021 at "Physica E: Low-dimensional Systems and Nanostructures"
DOI: 10.1016/j.physe.2021.114717
Abstract: A B S T R A C T In this theoretical study, we predict the (111), (001), and (110) Mn3P compounds with a DO3-Type-structure. We first calculated the stability, and surface effects on the pure… read more here.
Keywords: 111 001; surface; 001 110; stability ... See more keywords
Static force fields simulations of reduced CeO 2 (110) surface: Structure and adsorption of H 2 O molecule
Sign Up to like & getrecommendations! Published in 2018 at "Surface Science"
DOI: 10.1016/j.susc.2017.10.007
Abstract: Abstract The CeO 2 (110) surface properties are largely involved in the catalysis, energy and biological phenomenon. The Static Force Fields simulations are able to describe large atomic systems surface even if no information on… read more here.
Keywords: fields simulations; 110 surface; surface; static force ... See more keywords
Coulomb blockade and negative differential resistance at room temperature: Self-assembled quantum dots on Si (110) surface
Sign Up to like & getrecommendations! Published in 2018 at "Surface Science"
DOI: 10.1016/j.susc.2018.05.004
Abstract: Abstract Self-assembled quasi periodic Quantum Dots (QDs) were grown by depositing two monolayers of Ir (iridium) on Si (silicon) (110) surface. We investigated the physical and chemical properties of these QDs with the help of… read more here.
Keywords: 110 surface; surface; negative differential; self assembled ... See more keywords
Formation of SO4H2 on the Pt{110}(1×2) surface. A DFT study
Sign Up to like & getrecommendations! Published in 2021 at "Surface Science"
DOI: 10.1016/j.susc.2021.121804
Abstract: Abstract Density functional theory is used to calculate energy differences for two surface reactions on the Pt{110}( 1 × 2 ) surface : SO 2 ↔ SO + O and SO 3 ↔ SO 2… read more here.
Keywords: formation; surface; formation so4h2; energy difference ... See more keywords
DFT Study on Reaction Mechanism of Nitric Oxide to Ammonia and Water on a Hydroxylated Rutile TiO2(110) Surface
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.7b04811
Abstract: Nitric oxide (NO) is an important air pollutant. Its chemical conversion to ammonia (NH3) and water (H2O) molecules has recently attracted a lot of experimental attention. In this work, we have employed a periodic density… read more here.
Keywords: tio2 110; 110 surface; surface; rutile tio2 ... See more keywords
Anisotropic Adsorption of 2-Phenylethyl Alcohol on a Rutile (110) Surface
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.9b09209
Abstract: The interaction of aromatic alcohols with titanium dioxide (TiO2) is involved in many applications, including the synthesis of TiO2 nanocomposites and selective photocatalysis. We investigate here ... read more here.
Keywords: alcohol rutile; 110 surface; anisotropic adsorption; phenylethyl alcohol ... See more keywords