Surface Structure and Acidity Properties of Mesoporous Silica SBA-15 Modified with Aluminum and Titanium: First-Principles Calculations

Saul Perez-Beltran; Perla B. Balbuena; Gustavo E. Ramírez-Caballero

doi:10.1021/acs.jpcc.6b05630

Surface Structure and Acidity Properties of Mesoporous Silica SBA-15 Modified with Aluminum and Titanium: First-Principles Calculations

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.6b05630 ◽

2016 ◽

Vol 120 (32) ◽

pp. 18105-18114 ◽

Cited By ~ 12

Author(s):

Saul Perez-Beltran ◽

Perla B. Balbuena ◽

Gustavo E. Ramírez-Caballero

Keyword(s):

Mesoporous Silica ◽

Surface Structure ◽

First Principles ◽

First Principles Calculations

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Probing the surface structure of hydroxyapatite using NMR spectroscopy and first principles calculations

Physical Chemistry Chemical Physics ◽

10.1039/b714512h ◽

2008 ◽

Vol 10 (4) ◽

pp. 600-606 ◽

Cited By ~ 28

Author(s):

Helen Chappell ◽

Melinda Duer ◽

Nicholas Groom ◽

Chris Pickard ◽

Paul Bristowe

Keyword(s):

Nmr Spectroscopy ◽

Surface Structure ◽

First Principles ◽

First Principles Calculations

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A 3D platform for the morphology modulation of materials: first principles calculations on the thermodynamic stability and surface structure of metal oxides: Co3O4,α-Fe2O3, and In2O3

Modelling and Simulation in Materials Science and Engineering ◽

10.1088/0965-0393/24/2/025007 ◽

2016 ◽

Vol 24 (2) ◽

pp. 025007 ◽

Cited By ~ 40

Author(s):

M M Ferrer ◽

A F Gouveia ◽

L Gracia ◽

E Longo ◽

J Andrés

Keyword(s):

Metal Oxides ◽

Surface Structure ◽

Thermodynamic Stability ◽

First Principles ◽

First Principles Calculations ◽

Structure Of Metal

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First-principles calculations for SrTiO3() surface structure

Surface Science ◽

10.1016/s0039-6028(02)01730-2 ◽

2002 ◽

Vol 513 (1) ◽

pp. 211-220 ◽

Cited By ~ 95

Author(s):

E. Heifets ◽

R.I. Eglitis ◽

E.A. Kotomin ◽

J. Maier ◽

G. Borstel

Keyword(s):

Surface Structure ◽

First Principles ◽

First Principles Calculations

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Graphene/Ni(111) surface structure probed by low-energy electron diffraction, photoelectron diffraction, and first-principles calculations

Physical Review B ◽

10.1103/physrevb.90.155454 ◽

2014 ◽

Vol 90 (15) ◽

Cited By ~ 24

Author(s):

D. E. Parreiras ◽

E. A. Soares ◽

G. J. P. Abreu ◽

T. E. P. Bueno ◽

W. P. Fernandes ◽

...

Keyword(s):

Electron Diffraction ◽

Surface Structure ◽

First Principles ◽

Low Energy ◽

Energy Electron ◽

First Principles Calculations ◽

Photoelectron Diffraction ◽

Low Energy Electron Diffraction ◽

Low Energy Electron

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Effects of surface structure and Ag–Sb nanodots on electronic properties of PbTe (100) facets from first-principles calculations

Scripta Materialia ◽

10.1016/j.scriptamat.2012.03.010 ◽

2012 ◽

Vol 67 (1) ◽

pp. 17-20 ◽

Cited By ~ 2

Author(s):

Xiaoguang Wang ◽

Jing Liu ◽

Liangming Peng

Keyword(s):

Surface Structure ◽

Electronic Properties ◽

First Principles ◽

First Principles Calculations

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Surface structure and equilibrium particle shape of the LiMn2O4spinel from first-principles calculations

Physical Review B ◽

10.1103/physrevb.87.075322 ◽

2013 ◽

Vol 87 (7) ◽

Cited By ~ 79

Author(s):

Altaf Karim ◽

Sonia Fosse ◽

Kristin A. Persson

Keyword(s):

Surface Structure ◽

First Principles ◽

Particle Shape ◽

First Principles Calculations

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Surface structure of low-coverage Ag on Ge(001) surface using first-principles calculations

Surface Science ◽

10.1016/s0039-6028(00)00752-4 ◽

2000 ◽

Vol 467 (1-3) ◽

pp. 177-184 ◽

Cited By ~ 9

Author(s):

Kaori Seino ◽

Akira Ishii

Keyword(s):

Surface Structure ◽

First Principles ◽

First Principles Calculations ◽

Low Coverage

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Orthorhombic SrHfO3 (001) surfaces: Surface structure and electronic properties with first-principles calculations

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2012.03.004 ◽

2012 ◽

Vol 989 ◽

pp. 59-64 ◽

Cited By ~ 6

Author(s):

Qi-Jun Liu ◽

Zheng-Tang Liu ◽

Li-Ping Feng ◽

Hao Tian ◽

Wei Zeng

Keyword(s):

Surface Structure ◽

Electronic Properties ◽

First Principles ◽

First Principles Calculations

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Electronic Structure and X-ray Absorption Spectra of Rutile TiO2 Using First-Principles Calculations

Korean Journal of Metals and Materials ◽

10.3365/kjmm.2014.52.12.1025 ◽

2014 ◽

Vol 52 (12) ◽

pp. 1025-1029

Author(s):

Min-Wook Oh ◽

Tae-Gu Kang ◽

Byungki Ryu ◽

Ji Eun Lee ◽

Sung-Jae Joo ◽

...

Keyword(s):

Electronic Structure ◽

Absorption Spectra ◽

First Principles ◽

First Principles Calculations ◽

Rutile Tio2 ◽

X Ray ◽

X Ray Absorption

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To Bend or Not to Bend, the Dilemma of Multiple Bonds

10.26434/chemrxiv.8066747.v1 ◽

2019 ◽

Author(s):

Michele Pizzocchero ◽

Matteo Bonfanti ◽

Rocco Martinazzo

Keyword(s):

First Principles ◽

2D Materials ◽

Main Group ◽

First Principles Calculations ◽

Group 14 ◽

Multiple Bonds ◽

Main Group Elements ◽

Structural Distortions

The manuscript addresses the issue of the structural distortions occurring at multiple bonds between high main group elements, focusing on group 14. These distortions are known as trans-bending in silenes, disilenes and higher group analogues, and buckling in 2D materials likes silicene and germanene. A simple but correlated \sigma + \pi model is developed and validated with first-principles calculations, and used to explain the different behaviour of second- and higher- row elements.

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