Direct comparison between two γ-alumina structural models by DFT calculations

被引：65

作者：

Ferreira, Ary R. ^{[1
]}

Martins, Mateus J. F. ^{[1
]}

Konstantinova, Elena ^{[2
]}

Capaz, Rodrigo B. ^{[3
]}

Souza, Wladmir F. ^{[4
]}

Chiaro, Sandra Shirley X. ^{[4
]}

Leitao, Alexandre A. ^{[1
]}

机构：

[1] Univ Fed Juiz de Fora, Dept Quim, BR-36036330 Juiz De Fora, MG, Brazil

[2] IFSudeste MG, Dept Ciencias Nat, BR-36080001 Juiz De Fora, MG, Brazil

[3] Univ Fed Rio de Janeiro, Inst Fis, BR-21941972 Rio De Janeiro, Brazil

[4] Ilha Fundao, PETROBRAS CENPES, BR-21941915 Rio De Janeiro, Brazil

来源：

JOURNAL OF SOLID STATE CHEMISTRY | 2011年 / 184卷 / 05期

关键词：

gamma-alumina; Ab initio; DFT; Electronic structure; Structural model; VIBRATIONAL PROPERTIES; GAMMA-AL2O3; SURFACES; DENSITY; ADSORPTION; SPINEL; TRANSFORMATION; STABILITY; BOEHMITE; ACCURATE; AL2O3;

D O I：

10.1016/j.jssc.2011.03.016

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

We selected two important gamma-alumina models proposed in literature, a spinet-like one and a nonspinel one, to perform a theoretical comparison. Using ab initio calculations, the models were compared regarding their thermodynamic stability, lattice vibrational modes, and bulk electronic properties. The spinel-like model is thermodynamically more stable by 4.55 kcal/mol per formula unit on average from 0 to 1000 K. The main difference between the models is in their simulated infrared spectra, with the spinet-like model showing the best agreement with experimental data. Analysis of the electronic density of states and charge transfer between atoms reveal the similarity on the electronic structure of the two models, despite some minor differences. (C) 2011 Elsevier Inc. All rights reserved.

引用

页码：1105 / 1111

页数：7

共 54 条

[1] Rietveld refinements on laboratory energy dispersive X-ray diffraction (EDXD) data [J].

Ballirano, P ;

Caminiti, R .

JOURNAL OF APPLIED CRYSTALLOGRAPHY, 2001, 34 :757-762

[2] Phonons and related crystal properties from density-functional perturbation theory [J].

Baroni, S ;

de Gironcoli, S ;

Dal Corso, A ;

Giannozzi, P .

REVIEWS OF MODERN PHYSICS, 2001, 73 (02) :515-562

[3] GREEN-FUNCTION APPROACH TO LINEAR RESPONSE IN SOLIDS [J].

BARONI, S ;

GIANNOZZI, P ;

TESTA, A .

PHYSICAL REVIEW LETTERS, 1987, 58 (18) :1861-1864

[4] Quantum-chemical study of the adsorption of DMMP and sarin on γ-Al2O3 [J].

Bermudez, V. M. .

JOURNAL OF PHYSICAL CHEMISTRY C, 2007, 111 (09) :3719-3728

[5] Computational Study of Environmental Effects in the Adsorption of DMMP, Sarin, and VX on γ-Al2O3: Photolysis and Surface Hydroxylation [J].

Bermudez, V. M. .

JOURNAL OF PHYSICAL CHEMISTRY C, 2009, 113 (05) :1917-1930

[6] Phase transformation mechanism between γ- and θ-alumina -: art. no. 224104 [J].

Cai, SH ;

Rashkeev, SN ;

Pantelides, ST ;

Sohlberg, K .

PHYSICAL REVIEW B, 2003, 67 (22)

[7] Several factors affecting faster rates of gibbsite formation [J].

Cesteros, Y ;

Salagre, P ;

Medina, F ;

Sueiras, JE .

CHEMISTRY OF MATERIALS, 1999, 11 (01) :123-129

[8] Density functional theory study of Ir atom deposited on γ-Al2O3 (001) surface [J].

Chen, Yongchang ;

Ouyang, Chuying ;

Shi, Siqi ;

Sun, Zhaolin ;

Song, Lijuan .

PHYSICS LETTERS A, 2009, 373 (02) :277-281

[9]

Chiaro SSX, 1998, STUD SURF SCI CATAL, V118, P633

[10] Ab initio study of the physical properties of γ-Al2O3:: Lattice dynamics, bulk properties, electronic structure, bonding, optical properties, and ELNES/XANES spectra [J].

Ching, W. Y. ;

Ouyang, Lizhi ;

Rulis, Paul ;

Yao, Hongzhi .

PHYSICAL REVIEW B, 2008, 78 (01)

← 1 2 3 4 5 6 →