Structure, Stability, and (Non)Reactivity of the Low-Index Surfaces of Crystalline B2O3−I
Diboron trioxide (B2O 3) assumes critical importance as an effective oxidation inhibitor in prominent chemical applications. For instance, it has been extensively used in electrolysis and ceramic/glass technology. Results are presented of accurate quantum mechanical calculations using the PW1PW hybr...
| Main Authors: | Assaf, N., De La Pierre, Marco, Altarawneh, M., Radny, M., Jiang, Z., Dlugogorski, B. |
|---|---|
| Format: | Journal Article |
| Published: |
American Chemical Society
2017
|
| Online Access: | http://hdl.handle.net/20.500.11937/54495 |
Similar Items
Use of Ab Initio Methods for the Interpretation of the Experimental IR Reflectance Spectra of Crystalline Compounds
by: De La Pierre, Marco, et al.
Published: (2014)
by: De La Pierre, Marco, et al.
Published: (2014)
Performance of six functionals (LDA, PBE, PBESOL, B3LYP, PBE0 and WC1LYP) in the simulation of vibrational and dielectric properties of crystalline compounds. The case of forsterite Mg2SiO4
by: De La Pierre, Marco, et al.
Published: (2011)
by: De La Pierre, Marco, et al.
Published: (2011)
The (100), (111) and (110) surfaces of diamond: an ab initio B3LYP study
by: De La Pierre, Marco, et al.
Published: (2014)
by: De La Pierre, Marco, et al.
Published: (2014)
Nonequilibrium Liquid Crystalline Layered Phase Stabilized by Light
by: Hegde, Gurumurthy, et al.
Published: (2007)
by: Hegde, Gurumurthy, et al.
Published: (2007)
Structural, electrical and optical characterisation of crystalline and amorphous semiconductors / Vengadaesvaran s/o B. Balakrishnan.
by: B. Balakrishnan, Vengadaesvaran
Published: (1999)
by: B. Balakrishnan, Vengadaesvaran
Published: (1999)
CRYSTAL14: A program for the ab initio investigation of crystalline solids
by: Dovesi, R., et al.
Published: (2014)
by: Dovesi, R., et al.
Published: (2014)
Influence of DC magnetron sputtering reaction gas on structural and optical characteristics of Ce-oxide thin films
by: Miran, H., et al.
Published: (2018)
by: Miran, H., et al.
Published: (2018)
Calculation of the standard molal thermodynamic properties of crystalline peptides
by: LaRowe, D., et al.
Published: (2012)
by: LaRowe, D., et al.
Published: (2012)
Crystallinity increases in semi crystalline polymers during high rate testing
by: Swallowe, G.M., et al.
Published: (1997)
by: Swallowe, G.M., et al.
Published: (1997)
Thermo-mechanical properties of cubic lanthanide oxides
by: Miran, H., et al.
Published: (2018)
by: Miran, H., et al.
Published: (2018)
Determining the reactivity of steps at the calcite-water interface from computer simulation
by: De la Pierre, M., et al.
Published: (2018)
by: De la Pierre, M., et al.
Published: (2018)
In situ structural changes of crystalline and amorphous cellulose during slow pyrolysis at low temperatures
by: Leng, E., et al.
Published: (2018)
by: Leng, E., et al.
Published: (2018)
Determining the Complete Stability of Calcite Kink Sites: Real vs Ideal
by: Armstrong, Blake I., et al.
Published: (2023)
by: Armstrong, Blake I., et al.
Published: (2023)
Structure and Dynamics of Water at Step Edges on the Calcite {101̅4} Surface
by: De La Pierre, Marco, et al.
Published: (2016)
by: De La Pierre, Marco, et al.
Published: (2016)
Ab initio periodic modelling of the vibrational spectra of molecular crystals: the case of uracil
by: De La Pierre, Marco, et al.
Published: (2018)
by: De La Pierre, Marco, et al.
Published: (2018)
Ab initio investigation of majorite and pyrope garnets: Lattice dynamics and vibrational spectra
by: De La Pierre, Marco, et al.
Published: (2016)
by: De La Pierre, Marco, et al.
Published: (2016)
An Investigation of Phase Crystallinity in Laser Modified Yttria Stabilized Zirconia (YSZ) Thermal Barrier Coating
by: Mohamed Reza Zalani, Mohamed Suffian, et al.
Published: (2014)
by: Mohamed Reza Zalani, Mohamed Suffian, et al.
Published: (2014)
Implications of Transmutation on the Defect Chemistry in Crystalline Waste Forms
by: Uberuaga, B., et al.
Published: (2010)
by: Uberuaga, B., et al.
Published: (2010)
Relationship between crystallinity index and enzymatic hydrolysis performance of celluloses separated from aquatic and terrestrial plant materials
by: Li, L., et al.
Published: (2014)
by: Li, L., et al.
Published: (2014)
Optical and electrical studies on crystalline tin sulphide
by: Merdan, M.
Published: (1977)
by: Merdan, M.
Published: (1977)
Electronic structure, dielectric properties and infrared vibrational spectrum of fayalite: An ab initio simulation with an all-electron Gaussian basis set and the B3LYP functional
by: Noël, Y., et al.
Published: (2012)
by: Noël, Y., et al.
Published: (2012)
Size-dependent resistivity in a micro-processed YBa2Cu3O7-δ superconducting whisker
by: De La Pierre, Marco, et al.
Published: (2009)
by: De La Pierre, Marco, et al.
Published: (2009)
Effects of annealing conditions on the surface morphology and crystallinity of sputtered ZnO nano films
by: J. Karamdel,, et al.
Published: (2011)
by: J. Karamdel,, et al.
Published: (2011)
Radioparagenesis: The formation of novel compounds and crystalline structures via radioactive decay
by: Jiang, C., et al.
Published: (2010)
by: Jiang, C., et al.
Published: (2010)
Modification of NanoCrystalline Cellulose (NCC) by Hyperbranched Polymer
by: Zianor Azrina, Z. A., et al.
Published: (2017)
by: Zianor Azrina, Z. A., et al.
Published: (2017)
Organic chloramines in drinking water: An assessment of formation, stability, reactivity and risk
by: How, Zuo Tong, et al.
Published: (2016)
by: How, Zuo Tong, et al.
Published: (2016)
Synthesis and Characterization of Liquid Crystalline Azobenzene Chromophores with Fluorobenzene Terminal
by: M. M., Yusoff, et al.
Published: (2013)
by: M. M., Yusoff, et al.
Published: (2013)
Effect of additive concentration on crystalline surface of ZnO nanostructures morphology for enhanced humidity sensing
by: Riza, Muhammad Arif, et al.
Published: (2022)
by: Riza, Muhammad Arif, et al.
Published: (2022)
Structural and elastic anisotropy of crystals at high pressures and temperatures from quantum mechanical methods: The case of Mg2SiO4 forsterite
by: Erba, A., et al.
Published: (2015)
by: Erba, A., et al.
Published: (2015)
Financial stability index and business cycle in Malaysia
by: Koong, Seow Shin, et al.
Published: (2012)
by: Koong, Seow Shin, et al.
Published: (2012)
Vibrational Spectroscopy of Minerals through Ab Initio Methods
by: de la Pierre, Marco, et al.
Published: (2016)
by: de la Pierre, Marco, et al.
Published: (2016)
Photoelectrochemical properties of the CT1 dye: A DFT study
by: Camino, B., et al.
Published: (2013)
by: Camino, B., et al.
Published: (2013)
Corrosion behaviour of crystalline and amorphous forms of the glass forming alloy Fe43Cr16Mo16C15B10
by: Bakare, M.S., et al.
Published: (2012)
by: Bakare, M.S., et al.
Published: (2012)
Surface morphology and crystallinity of metal oxides in nickel-cobalt binary system
by: Chang, Sook-Keng, et al.
Published: (2012)
by: Chang, Sook-Keng, et al.
Published: (2012)
First-Principle Modelling of Forsterite Surface Properties: Accuracy of Methods and Basis Sets
by: Demichelis, Raffaella, et al.
Published: (2015)
by: Demichelis, Raffaella, et al.
Published: (2015)
Crystalline methamphetamine use and methamphetamine-related harms in Australia
by: Degenhardt, L., et al.
Published: (2017)
by: Degenhardt, L., et al.
Published: (2017)
Crystallinity and morphological evolution of hydrothermally synthesized potassium manganese oxide nanowires
by: Haris, Mohd Fathi Lubis, et al.
Published: (2014)
by: Haris, Mohd Fathi Lubis, et al.
Published: (2014)
Crystalline TiO2 protective layer with graded oxygen defects for efficient and stable silicon-based photocathode
by: Zheng, Jianyun, et al.
Published: (2018)
by: Zheng, Jianyun, et al.
Published: (2018)
Trends in exposure to respirable crystalline silica (1986-2014) in Australian mining
by: Peters, S., et al.
Published: (2017)
by: Peters, S., et al.
Published: (2017)
Introducing the crystalline phase of dicalcium phosphate monohydrate
by: Lu, B.Q., et al.
Published: (2020)
by: Lu, B.Q., et al.
Published: (2020)
Similar Items
-
Use of Ab Initio Methods for the Interpretation of the Experimental IR Reflectance Spectra of Crystalline Compounds
by: De La Pierre, Marco, et al.
Published: (2014) -
Performance of six functionals (LDA, PBE, PBESOL, B3LYP, PBE0 and WC1LYP) in the simulation of vibrational and dielectric properties of crystalline compounds. The case of forsterite Mg2SiO4
by: De La Pierre, Marco, et al.
Published: (2011) -
The (100), (111) and (110) surfaces of diamond: an ab initio B3LYP study
by: De La Pierre, Marco, et al.
Published: (2014) -
Nonequilibrium Liquid Crystalline Layered Phase Stabilized by Light
by: Hegde, Gurumurthy, et al.
Published: (2007) -
Structural, electrical and optical characterisation of crystalline and amorphous semiconductors / Vengadaesvaran s/o B. Balakrishnan.
by: B. Balakrishnan, Vengadaesvaran
Published: (1999)