The role of quantum chemistry in the elucidation of the elementary mechanisms of catalytic processes: from atoms, to surfaces, to enzymes

被引：31

作者：

Leopoldini, Monica

Marino, Tiziana

Michelini, Maria del Carmen

Rivalta, Ivan

Russo, Nino ^{[1
]}

Sicilia, Emilia

Toscano, Marirosa

机构：

[1] Univ Calabria, Dipartimento Chim, I-87030 Arcavacata Di Rende, CS, Italy

[2] Univ Calabria, Ctr Calcolo Alte Prestaz Elaboraz Parallele & Dis, Ctr Eccellenza MIUR, I-87030 Arcavacata Di Rende, CS, Italy

来源：

THEORETICAL CHEMISTRY ACCOUNTS | 2007年 / 117卷 / 5-6期

关键词：

catalysis; DFT; PES; metalloenzymes; clusters;

D O I：

10.1007/s00214-006-0199-9

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：

The recent activity of the laboratory of quantum and computational chemistry of the University of Calabria in the field of catalysis is shortly reviewed. Theoretical determinations of the potential energy profiles for the cyclotrimerization of acetylene catalyzed by bare and supported niobium atom and the reduction mechanism of nitrate to nitrite by nitrate reductase enzyme are presented as examples of studies in which a certain number of investigation methods mostly used in this field, are applied.

引用

收藏

页码：765 / 779

页数：15

相关论文

共 119 条

[1] Acetylene cyclotrimerization on supported size-selected Pdn clusters (1≤n≤30):: one atom is enough! [J].

Abbet, S ;

Sanchez, A ;

Heiz, U ;

Schneider, WD ;

Ferrari, AM ;

Pacchioni, G ;

Rösch, N .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2000, 122 (14) :3453-3457

[2] Tuning the selectivity of acetylene polymerization atom by atom [J].

Abbet, S ;

Sanchez, A ;

Heiz, U ;

Schneider, WD .

JOURNAL OF CATALYSIS, 2001, 198 (01) :122-127

[3] A survey of acetylene cyclization on single crystals, supported particles and bimetallic surfaces: new cyclization studies on bimetallic Pd/W(211) [J].

Abdelrehim, IM ;

Pelhos, K ;

Madey, TE ;

Eng, J ;

Chen, JG .

JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL, 1998, 131 (1-3) :107-120

[4] Two birds with one metallic stone: Single-pot catalysis of fundamentally different transformations [J].

Ajamian, A ;

Gleason, JL .

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2004, 43 (29) :3754-3760

[5] THE CHEMISTRY OF ATOMIC TRANSITION-METAL IONS - INSIGHT INTO FUNDAMENTAL-ASPECTS OF ORGANOMETALLIC CHEMISTRY [J].

ARMENTROUT, PB ;

BEAUCHAMP, JL .

ACCOUNTS OF CHEMICAL RESEARCH, 1989, 22 (09) :315-321

[6] CHEMISTRY OF EXCITED ELECTRONIC STATES [J].

ARMENTROUT, PB .

SCIENCE, 1991, 251 (4990) :175-179

[7] THE ORIGIN OF THE BARRIERS TO THERMALLY ALLOWED, 6-ELECTRON, PERICYCLIC-REACTIONS - THE EFFECT OF HOMO HOMO INTERACTIONS ON THE TRIMERIZATION OF ACETYLENE [J].

BACH, RD ;

WOLBER, GJ ;

SCHLEGEL, HB .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1985, 107 (10) :2837-2841

[8] A new definition of cavities for the computation of solvation free energies by the polarizable continuum model [J].

Barone, V ;

Cossi, M ;

Tomasi, J .

JOURNAL OF CHEMICAL PHYSICS, 1997, 107 (08) :3210-3221

[9] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652

[10] The impact of nanoscience on heterogeneous catalysis [J].

Bell, AT .

SCIENCE, 2003, 299 (5613) :1688-1691

← 1 2 3 4 5 6 7 8 9 10 →