scholarly journals How Density Functional Theory Surface Energies May Explain the Morphology of Particles, Nanosheets, and Conversion Films Based on Layered Double Hydroxides

2017 ◽  
Vol 121 (4) ◽  
pp. 2211-2220 ◽  
Author(s):  
Tiago L. P. Galvão ◽  
Cristina S. Neves ◽  
Mikhail L. Zheludkevich ◽  
José R. B. Gomes ◽  
João Tedim ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Layered Double Hydroxides ◽  
Density Functional ◽  
Functional Theory ◽  
Surface Energies ◽  
Double Hydroxides

Density Functional Theory Investigating Interlayer Structure and Ion-Exchange Properties of Mg/Al Layered Double Hydroxides

2011 ◽  
Vol 239-242 ◽  
pp. 2293-2296 ◽  
Author(s):  
Guo Xiang Pan ◽  
Feng Cao ◽  
Jin Tian Yang ◽  
Zhe Ming Ni ◽  
Pei Song Tang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Ion Exchange ◽  
Layered Double Hydroxides ◽  
Density Functional ◽  
Interlayer Spacing ◽  
Mulliken Charge ◽  
Functional Theory ◽  
Host Layer ◽  
Interlayer Structure ◽  
Double Hydroxides

The two-sheets model was proposed to investigate interlayer structure and properties of Mg/Al layered double hydroxides (LDHs) containing F-, Cl-, Br-, I- and OH- using density functional theory (DFT). The results show that four types of halogen anions in the interlayer of LDHs have the same configurations due to simple sphere structures of isolated anions. As the size of halide anions increasing, the interlayer spacing dc increase. Mulliken charge analysis illustrates that the host layers interact with the guest anions by the electrostatic interaction and hydrogen bonding, and the charge transfers from anions to layers. The frontier orbital of the host layer interacts with that of the guest anions, and the electron transfers from HOMO of anions to LUMO of the host layer. Moreover, the order in the absolute value of binding energy is: OH- >F- >Cl- >Br- >I-, that remains consistent with ion-exchange ability of LDHs reported.

Predicting Surface Energies and Particle Morphologies of Boehmite (γ-AlOOH) from Density Functional Theory

2018 ◽  
Vol 122 (19) ◽  
pp. 10400-10412 ◽  
Author(s):  
Micah P. Prange ◽  
Xin Zhang ◽  
Mark E. Bowden ◽  
Zhizhang Shen ◽  
Eugene S. Ilton ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Surface Energies

First-Principles Study on the Surface Energies of Rutile TiO2(110) vs (011)-2×1 Surfaces

2014 ◽  
Vol 937 ◽  
pp. 113-117
Author(s):  
Feng Yuan ◽  
Shi Xiang Lu ◽  
Wen Guo Xu ◽  
Hai Feng Zhang ◽  
Tao Ning
Keyword(s):  
Density Functional Theory ◽  
Surface Energy ◽  
Linear Relationship ◽  
First Principles ◽  
Density Functional ◽  
Slab Thickness ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Surface Energies ◽  
Number Of Layers

First-principles calculations based on density functional theory have been used to study the surface energies of the rutile TiO2(110) and (011)-2×1 surfaces. We investigate the effect of the slab thickness on the predicted surface energy and find that slab thicknesses of at least 5 layers are necessary to converge the surface energy to within 0.01 J/m2for both rutile TiO2(110) and (011)-2×1 surfaces. For the rutile TiO2(110) surface, it should be noted that the surface energy oscillates with the number of layers (odd-even oscillations). However, the calculated surface energies of the rutile TiO2(011)-2×1 surface are closer to the linear relationship for the number of layers larger than 4. Finally, our calculated results indicate that the rutile TiO2(011)-2×1 surface has a significantly higher surface energy than the rutile TiO2(110) surface.

Calculating Surface Energies of Lead Magnesium Niobate Using Density Functional Theory

2000 ◽  
Vol 634 ◽  
Author(s):  
George Kavarnos ◽  
Roger Richards
Keyword(s):  
Density Functional Theory ◽  
Single Crystal ◽  
Density Functional ◽  
Lead Magnesium Niobate ◽  
Fracture Mechanisms ◽  
Functional Theory ◽  
Magnesium Niobate ◽  
Surface Energies ◽  
Lead Magnesium ◽  
A Site

ABSTRACTComputations involving density functional theory have been performed on lead magnesium niobate (PMN) single crystal models in an effort to calculate their surface energies, which are believed to play a role in brittle fracture mechanisms. To establish credibility of this approach, test calculations were performed on MgO and SiC single crystal models. The surface energy of MgO was determined to be 1.2 J/m2, which is in close agreement with the experimental value. Similarly, the value for SiC, 8.03 J/m2, supported a level of confidence with this methodology. Surface energies were calculated for several simple perovskites and several PMN models. The calculated values suggest that changes in the A-site ion of PMN do not result in any significant changes in the surface energies.

scholarly journals A comparative study of surface energies and water adsorption on Ce-bastnäsite, La-bastnäsite, and calcite via density functional theory and water adsorption calorimetry

2017 ◽  
Vol 19 (11) ◽  
pp. 7820-7832 ◽  
Author(s):  
Sriram Goverapet Srinivasan ◽  
Radha Shivaramaiah ◽  
Paul R. C. Kent ◽  
Andrew G. Stack ◽  
Richard Riman ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Comparative Study ◽  
Density Functional ◽  
Rational Design ◽  
Water Adsorption ◽  
Structural Features ◽  
Adsorption Calorimetry ◽  
Functional Theory ◽  
Surface Energies

Rational design of bastnäsite specific collector molecules must exploit its surface structural features.

Doping effects on the geometric and electronic structure of tin clusters

2019 ◽  
Vol 21 (44) ◽  
pp. 24478-24488 ◽  
Author(s):  
Martin Gleditzsch ◽  
Marc Jäger ◽  
Lukáš F. Pašteka ◽  
Armin Shayeghi ◽  
Rolf Schäfer
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Beam Deflection ◽  
Functional Theory ◽  
Doping Effects ◽  
Depth Analysis ◽  
Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

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