Ab initio study of defect sites at the inner surfaces of mesoporous silicas

被引：36

作者：

Fois, E

Gamba, A

Tabacchi, G ^{[1
]}

Coluccia, S

Martra, G

机构：

[1] Univ Insubria, Dipartimento Sci CFM, Como, Italy

[2] UdR Como, INSTM, I-22100 Como, Italy

[3] Univ Turin, Dipartimento Chim IFM, I-10124 Turin, Italy

[4] Univ Turin, INSTM UdR, I-10125 Turin, Italy

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 2003年 / 107卷 / 39期

关键词：

D O I：

10.1021/jp036182b

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Ab initio molecular dynamics simulations on 1-nm thick slabs of amorphous silica have been carried out in order to mimic the local properties of mesoporous materials framework. A number of defects have been considered, both with closed and open shell electronic structure, and their spectroscopic properties analyzed and compared with experiments. The "strained siloxane bridge" defect has been studied in detail and its possible radical nature highlighted.

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页码：10767 / 10772

页数：6

相关论文

共 46 条

[1]

BAERLOCHER C, 2001, ATALS ZEOLITE FRAMEW

[2] A NEW FAMILY OF MESOPOROUS MOLECULAR-SIEVES PREPARED WITH LIQUID-CRYSTAL TEMPLATES [J].

BECK, JS ;

VARTULI, JC ;

ROTH, WJ ;

LEONOWICZ, ME ;

KRESGE, CT ;

SCHMITT, KD ;

CHU, CTW ;

OLSON, DH ;

SHEPPARD, EW ;

MCCULLEN, SB ;

HIGGINS, JB ;

SCHLENKER, JL .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1992, 114 (27) :10834-10843

[3] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].

BECKE, AD .

PHYSICAL REVIEW A, 1988, 38 (06) :3098-3100

[4] KINETICS OF DISSOCIATIVE CHEMISORPTION ON STRAINED EDGE-SHARED SURFACE-DEFECTS ON DEHYDROXYLATED SILICA [J].

BUNKER, BC ;

HAALAND, DM ;

MICHALSKE, TA ;

SMITH, WL .

SURFACE SCIENCE, 1989, 222 (01) :95-118

[5] INFRARED-SPECTRA OF EDGE-SHARED SILICATE TETRAHEDRA [J].

BUNKER, BC ;

HAALAND, DM ;

WARD, KJ ;

MICHALSKE, TA ;

SMITH, WL ;

BINKLEY, JS ;

MELIUS, CF ;

BALFE, CA .

SURFACE SCIENCE, 1989, 210 (03) :406-428

[6] UNIFIED APPROACH FOR MOLECULAR-DYNAMICS AND DENSITY-FUNCTIONAL THEORY [J].

CAR, R ;

PARRINELLO, M .

PHYSICAL REVIEW LETTERS, 1985, 55 (22) :2471-2474

[7] Two-membered silicon rings on the dehydroxylated surface of silica [J].

Ceresoli, D ;

Bernasconi, M ;

Iarlori, S ;

Parrinello, M ;

Tosatti, E .

PHYSICAL REVIEW LETTERS, 2000, 84 (17) :3887-3890

[8] COMPUTER-SIMULATION AND INTERPRETATION OF THE INFRARED AND RAMAN-SPECTRA OF SODALITE FRAMEWORKS [J].

CREIGHTON, JA ;

DECKMAN, HW ;

NEWSAM, JM .

JOURNAL OF PHYSICAL CHEMISTRY, 1994, 98 (02) :448-459

[9] REACTION OF ALKOXYSILANE COUPLING AGENTS WITH DEHYDROXYLATED SILICA SURFACES [J].

DUBOIS, LH ;

ZEGARSKI, BR .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1993, 115 (03) :1190-1191

[10] Synthesis and characterization of Al-MCM-41 and Al-MCM-48 mesoporous materials [J].

Eimer, GA ;

Pierella, LB ;

Monti, GA ;

Anunziata, OA .

CATALYSIS LETTERS, 2002, 78 (1-4) :65-75

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