scholarly journals Evolution Mechanism of Metallic Dioxide MO2 (M = Mn, Ti) from Nanorods to Bulk Crystal: First-Principles Research

2018 ◽  
Vol 2018 ◽  
pp. 1-14 ◽  
Author(s):  
Pengsen Zhao ◽  
Guifa Li ◽  
Bingtian Li ◽  
Haizhong Zheng ◽  
Shiqiang Lu ◽  
...  
Keyword(s):  
Surface Energy ◽  
Electronic Properties ◽  
Surface Effect ◽  
Mulliken Charge ◽  
Mulliken Population ◽  
Evolution Mechanism ◽  
Surface Energies ◽  
Surface Areas ◽  
Nanometer Materials ◽  
Intrinsic Mechanism

Using first-principle calculations, the surface energy, cohesive energy, and electronic properties of α-MnO2 and rutile TiO2 nanorods and microfacets were investigated and clarified to, in the first instance, determine the evolution mechanism. The results show that the surface energies of α-MnO2 nanorods and microfacets conform to function 1.0401 Jm−2 + N × 0.608 Jm−2, while the surface energies of the rutile TiO2 nanorods and microfacets are governed by a 1.0102 × 1.1997 rule. Their electronic properties, such as the Mulliken population and Mulliken charge, can only be normalized by their surface areas to attain a linear function. Meanwhile, the surface energy of α-MnO2 with the nanostructure closely conforms to the function for normalized Mulliken population and Mulliken charge as f(x)=102.9×x+0.101 with an R2 value of 0.995. Thus, our research into the evolution mechanism affecting the surface effect of nanometer materials will be useful for investigating the intrinsic mechanism of the nanometer effect and doping process of metallic dioxide catalysts.

scholarly journals Thermodynamics of manganese oxides: Sodium, potassium, and calcium birnessite and cryptomelane

2017 ◽  
Vol 114 (7) ◽  
pp. E1046-E1053 ◽  
Author(s):  
Nancy Birkner ◽  
Alexandra Navrotsky
Keyword(s):  
Surface Energy ◽  
Surface Area ◽  
Oxidation State ◽  
Manganese Oxides ◽  
Lower Surface ◽  
Surface Energies ◽  
Surface Areas ◽  
Bulk Thermodynamics ◽  
Lower Surface Energy

Manganese oxides with layer and tunnel structures occur widely in nature and inspire technological applications. Having variable compositions, these structures often are found as small particles (nanophases). This study explores, using experimental thermochemistry, the role of composition, oxidation state, structure, and surface energy in the their thermodynamic stability. The measured surface energies of cryptomelane, sodium birnessite, potassium birnessite and calcium birnessite are all significantly lower than those of binary manganese oxides (Mn3O4, Mn2O3, and MnO2), consistent with added stabilization of the layer and tunnel structures at the nanoscale. Surface energies generally decrease with decreasing average manganese oxidation state. A stabilizing enthalpy contribution arises from increasing counter-cation content. The formation of cryptomelane from birnessite in contact with aqueous solution is favored by the removal of ions from the layered phase. At large surface area, surface-energy differences make cryptomelane formation thermodynamically less favorable than birnessite formation. In contrast, at small to moderate surface areas, bulk thermodynamics and the energetics of the aqueous phase drive cryptomelane formation from birnessite, perhaps aided by oxidation-state differences. Transformation among birnessite phases of increasing surface area favors compositions with lower surface energy. These quantitative thermodynamic findings explain and support qualitative observations of phase-transformation patterns gathered from natural and synthetic manganese oxides.

THE SURFACE ENERGIES OF CALCIUM OXIDE AND CALCIUM HYDROXIDE

1956 ◽  
Vol 34 (6) ◽  
pp. 729-742 ◽  
Author(s):  
Stephen Brunauer ◽  
D. L. Kantro ◽  
C. H. Weise
Keyword(s):  
Surface Energy ◽  
Specific Surface ◽  
Calcium Hydroxide ◽  
Calcium Oxide ◽  
Surface Energies ◽  
Surface Areas ◽  
C 23 ◽  
Cell Dimensions ◽  
Specific Surface Areas ◽  
Unit Cell Dimensions

The total surface energies (or surface enthalpies) of calcium oxide and calcium hydroxide were determined by measuring the heats of solution in 2 N nitric acid of calcium oxide and calcium hydroxide having high and low specific surface areas, and by determining the surface areas by the B.E.T. method, using nitrogen as adsorbate. The molecular area of nitrogen was taken to be 16.2 Å2 at 77.3 °K. Precision determinations of the lattice parameters indicated that the high and low surface substances had the same unit cell dimensions, and X-ray line broadening measurements indicated that the crystals were perfect or nearly perfect. The surface energy of calcium oxide at 23 °C. was found to be 1310 ± 200 erg/cm.2, which compares well with the theoretical value of 1100 erg/cm.2 The surface energy of calcium hydroxide at 23 °C. was found to be 1180 ± 100 erg/cm.2 The heat of the reaction CaO (c, 23°) + H2O (l, 23°) = Ca(OH)2 (c, 23°), for crystals having negligible specific surface areas, was found to be −15,620 cal.

THE SURFACE ENERGIES OF AMORPHOUS SILICA AND HYDROUS AMORPHOUS SILICA

1956 ◽  
Vol 34 (10) ◽  
pp. 1483-1496 ◽  
Author(s):  
Stephen Brunauer ◽  
D. L. Kantro ◽  
C. H. Weise
Keyword(s):  
Surface Energy ◽  
Amorphous Silica ◽  
Liquid Water ◽  
Bound Water ◽  
Adsorbed Water ◽  
Heat Of Hydration ◽  
Molecular Area ◽  
Surface Energies ◽  
Average Dimension ◽  
Surface Areas

The total surface energies (or, more strictly, surface enthalpies) of amorphous silica and hydrous amorphous silica were determined by measuring the heats of solution in a mixture of nitric acid and hydrofluoric acid of samples having differing specific surface areas and bound water contents, and by measuring the surface areas by the B.E.T. method, using nitrogen as adsorbate. The molecular area of nitrogen was taken to be 16.2 Å2 at 77.3 °K. The surface energy of amorphous silica of zero water content (or the energy of the pure siloxane surface) at 23 °C. was found to be 259 ± 3 ergs/cm.2 The heat of hydration by liquid water of the siloxane surface to silanol surface at 23 °C. was found to be 258.6 ± 13.0 cal./gm. of water. From these two values, with the added assumption that the molecular area of bound water was 25 Å2, the surface energy of hydrous amorphous silica with a completely hydrated surface (or the energy of pure silanol surface) at 23 °C. was calculated to be 129 ± 8 ergs/cm.2 This value is only slightly greater than the surface energy of liquid water. Surface area determinations were also made by water vapor adsorption at 25 °C. The packing of physically adsorbed water appeared to be determined by the geometry of the surface. The cross-sectional area of the adsorbed water molecule was found to be 12.5 Å2. The density of amorphous anhydrous silica was 2.28 to 2.29 gm./cc. Silica particles having an average dimension of 37 Å were dehydrated at lower temperatures and sintered at lower temperatures than particles having an average dimension of 64 Å.

Tuning the surface energies in a family of poly-3-alkylthiophenes bearing hydrophilic side-chains synthesized via direct arylation polymerization (DArP)

2021 ◽  
Author(s):  
Alexander Schmitt ◽  
Sanket Samal ◽  
Barry C. Thompson
Keyword(s):  
Surface Energy ◽  
Electronic Properties ◽  
Functional Groups ◽  
Functional Group ◽  
Side Chains ◽  
Direct Arylation ◽  
Surface Energies ◽  
Direct Arylation Polymerization

A family of Poly(3-alkylthiophene) copolymers bearing different functional groups was synthesized via direct arylation polymerization and the functional group impact on surface energy, crystallinity, and electronic properties was investigated.

Surface energies and electronic properties of intermetallic compound B2-AgMg

2019 ◽  
Vol 33 (08) ◽  
pp. 1950097
Author(s):  
Jing-Bo Sun ◽  
Jian-Gang Yao ◽  
Jiang Meng ◽  
Shuping Li ◽  
Yong Jiang ◽  
...  
Keyword(s):  
Intermetallic Compound ◽  
Surface Energy ◽  
Electronic Properties ◽  
Surface Analysis ◽  
Chemical Potential ◽  
New Method ◽  
Surface Energies ◽  
Surface Models

A new method was used to predict the surface energies of three low-index surfaces for intermetallic compound B2-AgMg. The results show that Ag-terminal and Mg-terminal are the two kinds of surface models for (1 0 0) and (1 1 1) surfaces which are non-stoichiometry. (1 1 0) surface has only one surface terminal, which is stoichiometry, and the smallest surface energy (about [Formula: see text] in three low-index surfaces. The surface energies are related to the chemical potential of Ag and Mg atoms for (1 0 0) and (1 1 1) surfaces, but it is of no concern to this factor for stoichiometry (1 1 0) surface. Analysis of electronic properties is coincident with the calculated surface energies.

scholarly journals Vertical Orientation of Liquid Crystal on 4-n-Alkyloxyphenoxymethyl-Substituted Polystyrene Containing Liquid Crystal Precursor

Polymers ◽  
2021 ◽  
Vol 13 (5) ◽  
pp. 736
Author(s):  
Kyutae Seo ◽  
Hyo Kang
Keyword(s):  
Molecular Structure ◽  
Liquid Crystal ◽  
Surface Energy ◽  
Polymer Films ◽  
Ultraviolet Irradiation ◽  
Molar Fraction ◽  
Side Chain ◽  
Polymer Modification ◽  
Vertical Orientation ◽  
Surface Energies

We synthesized a series of polystyrene derivatives that were modified with precursors of liquid crystal (LC) molecules, such as 4-ethyloxyphenol (homopolymer PEOP and copolymer PEOP#; # = 20, 40, 60, and 80, where # indicates the molar fraction of 4-ethyloxyphenoxymethyl in the side chain), 4-n-butyloxyphenol (PBOP), 4-n-hexyloxyphenol (PHOP), and 4-n-octyloxyphenol (POOP), via polymer modification reaction to investigate the orientation of LC molecules on polymer films, exhibiting part of the LC molecular structure. LC molecules showed a stable and uniform vertical orientation in LC cells fabricated with polymers that have 4-ethyloxyphenoxymethyl in the range of 40–100 mol%. In addition, similar results were obtained in LC cells fabricated with homopolymers of PEOP, PBOP, PHOP, and POOP. The vertical orientation of LC molecules in LC cells fabricated with polymer films correlated to the surface energy of polymer films. For example, vertical LC orientation was observed when the total surface energies of the polymer films were lower than approximately 43.2 mJ/m2. Good alignment stabilities were observed at 150 °C and 20 J/cm2 of ultraviolet irradiation for LC cells fabricated with PEOP film.

SURFACE ENERGY ENGINEERING OF Cu SURFACE BY STRAIN: FIRST-PRINCIPLES CALCULATIONS

2013 ◽  
Vol 20 (06) ◽  
pp. 1350054 ◽  
Author(s):  
L. HE ◽  
Y. W. LIU ◽  
W. J. TONG ◽  
J. G. LIN ◽  
X. F. WANG
Keyword(s):  
Surface Energy ◽  
First Principles ◽  
Strain Distribution ◽  
First Principles Calculations ◽  
Surface Energies ◽  
Energy Engineering

Surface energies of strained Cu surfaces were studied systematically using first-principles methods. Results showed that the strain-stabilization of Cu surface was anisotropic and strongly related to the strain distribution. This strain-induced approach could be used as an effective way to engineer the surface energies of metals.

scholarly journals Surface energies emerging in a microscopic, two-dimensional two-well problem

2017 ◽  
Vol 147 (5) ◽  
pp. 1041-1089 ◽  
Author(s):  
Georgy Kitavtsev ◽  
Stephan Luckhaus ◽  
Angkana Rüland
Keyword(s):  
Surface Energy ◽  
Two Dimensional ◽  
Direct Control ◽  
First Order ◽  
Surface Energies ◽  
Energy Scaling ◽  
Continuous Analogue ◽  
Dimensional Shape ◽  
Set Up ◽  
Microscopic Modelling

In this paper we are interested in the microscopic modelling of a two-dimensional two-well problem that arises from the square-to-rectangular transformation in (two-dimensional) shape-memory materials. In this discrete set-up, we focus on the surface energy scaling regime and further analyse the Hamiltonian that was introduced by Kitavtsev et al. in 2015. It turns out that this class of Hamiltonians allows for a direct control of the discrete second-order gradients and for a one-sided comparison with a two-dimensional spin system. Using this and relying on the ideas of Conti and Schweizer, which were developed for a continuous analogue of the model under consideration, we derive a (first-order) continuum limit. This shows the emergence of surface energy in the form of a sharp-interface limiting model as well the explicit structure of the minimizers to the latter.

Surface effect on deformation around an elliptical hole by surface energy density theory

2019 ◽  
Vol 25 (2) ◽  
pp. 337-347
Author(s):  
Liyuan Wang
Keyword(s):  
Energy Density ◽  
Surface Energy ◽  
Hoop Stress ◽  
Surface Effect ◽  
Plane Deformation ◽  
Surface Elasticity ◽  
Closed Form Solution ◽  
Elliptical Hole ◽  
External Loading ◽  
Surface Energy Density

The finite plane deformation of nanomaterial surrounding an elliptical hole subjected to remote loading is systematically investigated using a recently developed continuum theory. A complex variable formulation is utilized to obtain a closed-form solution for the hoop stress along the edge of the hole. The results show that when the size of the hole reduces to the same order as the ratio of the surface energy density to the applied remote stress, the influence of the surface energy density plays an even more significant role, and the shape of the hole coupled with surface energy density has a significant effect on the elastic state around the hole. Surprisingly, in the absence of any external loading, the hoop stress induced solely by surface effects is identical to that for a hole with surface energy in a linearly elastic solid derived by the Gurtin–Murdoch surface elasticity model. The results in this paper should be useful for the precise design of nanodevices and helpful for the reasonable assessment of test results of nano-instruments.

Optimization of fluid characteristics of 2D materials for inkjet printing

MRS Advances ◽  
2016 ◽  
Vol 1 (30) ◽  
pp. 2199-2206 ◽  
Author(s):  
Monica Michel ◽  
Jay A. Desai ◽  
Alberto Delgado ◽  
Chandan Biswas ◽  
Anupama B. Kaul
Keyword(s):  
Surface Energy ◽  
Inkjet Printing ◽  
Ethyl Cellulose ◽  
2D Materials ◽  
The Novel ◽  
Liquid Exfoliation ◽  
Drop Dynamics ◽  
Surface Energies ◽  
Fluid Characteristics

ABSTRACT2D materials have shown to be the next step in semiconductor use and device manufacturing that can allow us to reduce the size of most electronics. One of the novel ways to obtain 2D materials is through liquid exfoliation, in which these materials can be obtained by dispersing the smallest possible particles in different solvents. Once obtained, the solutions can be used to manufacture devices via different processes, one of which is inkjet printing. This process relies in selecting “jettable” fluids, which need to have the necessary combination of viscosity and surface energy or “wettability”. In this work we have modified the viscosities and surface energies of five solvents: IPA (Isopropanol), NMP (N-methyl – 2 pyrrolidone), DMA (Dimethylacetamide), DMF (Dimethylformamide) and a mixture of Cyclohexanone / Terpineol 7:3. We have found an avenue to tailor the viscosity of these solvents though the addition of Ethyl Cellulose (EC), where the viscosity has been increased by up to 15 times at an EC concentration of 6%. For inkjet printing, ideally a viscosity of 4 – 10 cP is recommended, which we have been able to achieve with all of the solvents studied. It has been found that the different solvents present different susceptibilities to the EC addition, with DMA and DMF being the least sensitive to the EC addition. We have also studied the change in the drop dynamics and interactions of the 2D solutions with the substrate. Through this analysis we have found solvents that appear to be attractive for inkjet printing of MoS2 and graphite.

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