Computational Design of Functionalized Metal-Organic Framework Nodes for Catalysis

被引：157

作者：

Bernales, Varinia

Ortuno, Manuel A.

Truhlar, Donald G.

Cramer, Christopher J.

Gagliardi, Laura ^{[1
]}

机构：

[1] Univ Minnesota, Chem Theory Ctr, Dept Chem, Minneapolis, MN 55455 USA

来源：

ACS CENTRAL SCIENCE | 2018年 / 4卷 / 01期

关键词：

ATOMIC-LAYER-DEPOSITION; ACCELERATED MOLECULAR-DYNAMICS; OF-THE-ART; HETEROGENEOUS CATALYSIS; OXIDATIVE DEHYDROGENATION; NONCOVALENT INTERACTIONS; SURFACE-CHEMISTRY; VIBRATIONAL FREQUENCIES; DENSITY FUNCTIONALS; OLEFIN METATHESIS;

D O I：

10.1021/acscentsci.7b00500

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Recent progress in the synthesis and characterization of metal-organic frameworks (MOFs) has opened the door to an increasing number of possible catalytic applications. The great versatility of MOFs creates a large chemical space, whose thorough experimental examination becomes practically impossible. Therefore, computational modeling is a key tool to support, rationalize, and guide experimental efforts. In this outlook we survey the main methodologies employed to model MOFs for catalysis, and we review selected recent studies on the functionalization of their nodes. We pay special attention to catalytic applications involving natural gas conversion. GRAPHICS

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页码：5 / 19

页数：15

相关论文

共 220 条

[1] Extension of the Universal Force Field to Metal-Organic Frameworks [J].

Addicoat, Matthew A. ;

Vankova, Nina ;

Akter, Ismot Farjana ;

Heine, Thomas .

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2014, 10 (02) :880-891

[2] Stable Metal-Organic Framework-Supported Niobium Catalysts [J].

Ahn, Sol ;

Thornburg, Nicholas E. ;

Li, Zhanyong ;

Wang, Timothy C. ;

Gallington, Leighanne C. ;

Chapman, Karena W. ;

Notestein, Justin M. ;

Hupp, Joseph T. ;

Farha, Omar K. .

INORGANIC CHEMISTRY, 2016, 55 (22) :11954-11961

[3] Computational Thermochemistry: Scale Factor Databases and Scale Factors for Vibrational Frequencies Obtained from Electronic Model Chemistries [J].

Alecu, I. M. ;

Zheng, Jingjing ;

Zhao, Yan ;

Truhlar, Donald G. .

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2010, 6 (09) :2872-2887

[4] 2ND-ORDER PERTURBATION-THEORY WITH A CASSCF REFERENCE FUNCTION [J].

ANDERSSON, K ;

MALMQVIST, PA ;

ROOS, BO ;

SADLEJ, AJ ;

WOLINSKI, K .

JOURNAL OF PHYSICAL CHEMISTRY, 1990, 94 (14) :5483-5488

[5]

[Anonymous], 2007, REV COMPUT CHEM

[6]

Antes I., 1998, ACS Symp. Ser, V712, P50, DOI DOI 10.1021/BK-1998-0712.CH004

[7] Olefin Metathesis by Grubbs-Hoveyda Complexes: Computational and Experimental Studies of the Mechanism and Substrate-Dependent Kinetics [J].

Ashworth, Ian W. ;

Hillier, Ian H. ;

Nelson, David J. ;

Percy, Jonathan M. ;

Vincent, Mark A. .

ACS CATALYSIS, 2013, 3 (09) :1929-1939

[8] Free energy of reaction by density functional theory: oxidative addition of ammonia by an iridium complex with PCP pincer ligands [J].

Averkiev, Boris B. ;

Truhlar, Donald G. .

CATALYSIS SCIENCE & TECHNOLOGY, 2011, 1 (08) :1526-1529

[9] Zr-based metal-organic frameworks: design, synthesis, structure, and applications [J].

Bai, Yan ;

Dou, Yibo ;

Xie, Lin-Hua ;

Rutledge, William ;

Li, Jian-Rong ;

Zhou, Hong-Cai .

CHEMICAL SOCIETY REVIEWS, 2016, 45 (08) :2327-2367

[10] Density Functional Theory of the Water Splitting Reaction on Fe(0): Comparison of Local and Non local Correlation Functionals [J].

Bao, Junwei Lucas ;

Yu, Haoyu S. ;

Duanmu, Kaining ;

Makeev, Maxim A. ;

Xu, Xuefei ;

Truhlar, Donald G. .

ACS CATALYSIS, 2015, 5 (04) :2070-2080

← 1 2 3 4 5 6 7 8 9 10 →