Effect of potential on dissociative adsorption of water on titanium assessed by density functional theory calculations

Betova, Iva; Bojinov, Martin; Karastoyanov, Vasil; Stancheva, Mina

doi:10.1016/j.commatsci.2019.109260

Cited by 4 publications

(4 citation statements)

References 41 publications

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“…Using their own unique method, Lewis and von Elbe predicted the activation energy required to dissociate the water molecule. In addition to technological advancements in recent years, the dissociation of water molecules catalyzed by metal surfaces can also be found in energy-supply technologies of nuclear reactors or fuel cells . Studies of the interaction of water molecules with group 4 metal oxides to understand hydrolysis reactions have become a trend for physicists and chemists. − The important result of this interaction is that the dissociation of H 2 O is still relatively easier than the process of the formation of hydrogen (H 2 ) and oxygen (O 2 ) molecules .…”

Section: Introductionmentioning

confidence: 99%

Theoretical Study of an almost Barrier-Free Water Dissociation on a Platinum (111) Surface Alloyed with Ruthenium and Molybdenum

Cahyanto

Zulaehah²,

Widanarto

et al. 2021

ACS Omega

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A theoretical study based on density functional theory for H 2 O dissociation on the metal surface of Pt(111) alloyed simultaneously with Ru and Mo was performed. The determination of the minimum energy path using the climbing image nudged elastic band (CI-NEB) method shows that the dissociation reaction of H 2 O with this catalyst requires almost no energy cost. This dissociation reaction is not only kinetically favored but also almost thermodynamically neutral and somewhat exothermic. The electronic structure analysis showed that much more charge was released in Mo and was used to bind the adsorbed hydroxyl (OH ad ). Further analyses of the density of states (DOS) showed that the large number of orbitals that overlap when OH binds to Mo are responsible for the stabilization of the OH-surface bond. The stability of the OH ad fragment on the surface is believed to be a descriptor for the dissociation of H 2 O with an almost spontaneous process.

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Section: Introductionmentioning

confidence: 99%

Theoretical Study of an almost Barrier-Free Water Dissociation on a Platinum (111) Surface Alloyed with Ruthenium and Molybdenum

Cahyanto

Zulaehah²,

Widanarto

et al. 2021

ACS Omega

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“…[35][36][37][38][39][40][41][42] The Langmuir adsorption isotherm was quantitatively related to single layer adsorbate formed on the adsorbent's outer surface, and the adsorbent's surface is completely consistent. [43] Freundlich isotherm adsorption describes multilayer sorption and heterogeneous surfaces. [37] Langmuir equation was accounted for in Eq.…”

Section: Brunauer-emmett-teller Analysis and Adsorption Analysismentioning

confidence: 99%

Synthesis, characterizations and kinetics of MOF‐5 as herbicide vehicle and its controlled release in PVA/ST biodegradable composite membranes

Lee

Wang

et al. 2021

Zeitschrift anorg allge chemie

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Polyvinyl alcohol/starch based composite membranes containing herbicide‐loaded metal‐organic‐framework (MOF‐5) was successfully synthesized by electrostatic spraying technique. Several main parameters affecting the adsorption of MOF‐5 were studied, including the initial concentration of the herbicide solution, adsorption time, and temperature. Under optimal conditions, herbicide‐loaded MOF‐5 was successfully synthesized and the main properties were characterized by Scanning Electron Microscopy (SEM), X‐Ray Diffraction (XRD), Fourier Transform Infrared Spectrometer (FTIR), Thermogravimetric Analysis (TG), and Brunauer‐Emmett‐Teller (BET), respectively. The results showed that the adsorption capacity of MOF‐5 at optimal conditions was 60.12wt%±0.61 % for atrazine. The sustained release effect of the AT@MOF‐5/PVA/ST composite membranes was reliable, and the cumulative release rate was about 50 % for 15 h. The release behaviour of AT from AT@MOF‐5/PVA/ST composite membranes was first dominated by the mechanism of Fickian diffusion and then by the mechanism of matrix erosion. The main advantages of agricultural herbicide film can be attributed to the eco‐friendly, biodegradable, and persistence of herbicide.

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“…[24][25][26][27][28][29] In the past 15 years, a detailed study of the growth and dissolution of barrier and porous oxides on Ti and other valve metals (Nb, W and Al) in aqueous and non-aqueous fluoridecontaining electrolytes was undertaken in our group. [30][31][32][33][34][35][36][37][38][39][40] The goal of that study was to propose and parameterize a kinetic model for the growth and dissolution of such materials 31,32,35,36 to serve as a base for a quantitative approach to nanopore nucleation and growth.…”

mentioning

confidence: 99%

“…[34][35][36] Ways of extracting parameters at the metal/film interface were sought by modeling the initial Ti-water interaction process by density functional theory (DFT) calculations. 37,38 Very recently, further in situ methods such as high-frequency dynamic impedance and modulated photocurrent measurements were also employed. 39 An extension of the model to characterize the initial stages of anodic oxidation of several Ti alloys in an ethylene glycol-water-fluoride electrolyte at low applied potentials was attempted.…”

mentioning

confidence: 99%

Characterization and Modeling of Anodic Oxide Films on a Ti Alloy in Fluoride-Containing Electrolyte

Betova

Bojinov

Karastoyanov

et al. 2020

J. Electrochem. Soc.

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The anodic oxidation of a titanium alloy (β-21S) in ethylene glycol-water-fluoride solution is studied by chronoamperometry, photocurrent and electrochemical impedance measurements in a wide range of applied potentials. The composition of the surface oxides is estimated by X-ray photoelectron spectroscopy. Data on pure Ti are presented for comparative purposes. All the experimental data are successfully described by a kinetic model previously proposed for anodic oxidation of Ti with bilayer formation. A three-step regression procedure is used to estimate the values of kinetic and transport parameters of electrochemically detectable reaction steps. The effect of alloying elements (Mo and Nb) is discussed in terms of the formation of non-stoichiometric TiO 2 containing significant amounts of Mo(V), Mo(VI) and Nb(V) substitutional ions.

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Effect of potential on dissociative adsorption of water on titanium assessed by density functional theory calculations

Cited by 4 publications

References 41 publications

Theoretical Study of an almost Barrier-Free Water Dissociation on a Platinum (111) Surface Alloyed with Ruthenium and Molybdenum

Theoretical Study of an almost Barrier-Free Water Dissociation on a Platinum (111) Surface Alloyed with Ruthenium and Molybdenum

Synthesis, characterizations and kinetics of MOF‐5 as herbicide vehicle and its controlled release in PVA/ST biodegradable composite membranes

Characterization and Modeling of Anodic Oxide Films on a Ti Alloy in Fluoride-Containing Electrolyte

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