CatApp: A Web Application for Surface Chemistry and Heterogeneous Catalysis

被引：125

作者：

Hummelshoj, Jens S. ^{[1
]}

Abild-Pedersen, Frank ^{[1
]}

Studt, Felix ^{[1
]}

Bligaard, Thomas ^{[1
]}

Norskov, Jens K. ^{[1
,2
]}

机构：

[1] SLAC Natl Accelerator Lab, SUNCAT Ctr Interface Sci & Catalysis, Menlo Pk, CA 94025 USA

[2] Stanford Univ, Dept Chem Engn, Stanford, CA 94305 USA

来源：

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION | 2012年 / 51卷 / 01期

关键词：

heterogeneous catalysis; surface chemistry; web applications; DENSITY-FUNCTIONAL THEORY; IDENTIFICATION; 1ST-PRINCIPLES; ACTIVATION; ADSORPTION; NH3; CO;

D O I：

10.1002/anie.201107947

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A rich source: Calculated reaction and activation energies for elementary coupling reactions occurring on metal surfaces can be found by using a web application. This tool provides access to data for reactions of molecules with up to three C, N, or O atoms on a number of different transition-metal surfaces. The underlying dataset is generated from a consistent set of DFT calculations and extrapolations based on linear scaling relations. © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

引用

页码：272 / 274

页数：3

共 31 条

[1] Scaling properties of adsorption energies for hydrogen-containing molecules on transition-metal surfaces [J].

Abild-Pedersen, F. ;

Greeley, J. ;

Studt, F. ;

Rossmeisl, J. ;

Munter, T. R. ;

Moses, P. G. ;

Skulason, E. ;

Bligaard, T. ;

Norskov, J. K. .

PHYSICAL REVIEW LETTERS, 2007, 99 (01)

[2] Data-mining-driven quantum mechanics for the prediction of structure [J].

Ceder, G. ;

Morgan, D. ;

Fischer, C. ;

Tibbetts, K. ;

Curtarolo, S. .

MRS BULLETIN, 2006, 31 (12) :981-985

[3] Identification of cathode materials for lithium batteries guided by first-principles calculations [J].

Ceder, G ;

Chiang, YM ;

Sadoway, DR ;

Aydinol, MK ;

Jang, YI ;

Huang, B .

NATURE, 1998, 392 (6677) :694-696

[4] Electronic Structure of Partially Reduced Rutile TiO2(110) Surface: Where Are the Unpaired Electrons Located? [J].

Chretien, Steeve ;

Metiu, Horia .

JOURNAL OF PHYSICAL CHEMISTRY C, 2011, 115 (11) :4696-4705

[5] Role of steps in N2 activation on Ru(0001) [J].

Dahl, S ;

Logadottir, A ;

Egeberg, RC ;

Larsen, JH ;

Chorkendorff, I ;

Törnqvist, E ;

Norskov, JK .

PHYSICAL REVIEW LETTERS, 1999, 83 (09) :1814-1817

[6] Thermodynamics of environment-dependent oxygen chemisorption on Pt(111) [J].

Getman, Rachel B. ;

Xu, Ye ;

Schneider, William F. .

JOURNAL OF PHYSICAL CHEMISTRY C, 2008, 112 (26) :9559-9572

[7] Mechanism of Methanol Synthesis on Cu through CO2 and CO Hydrogenation [J].

Grabow, L. C. ;

Mavrikakis, M. .

ACS CATALYSIS, 2011, 1 (04) :365-384

[8]

Grabow L.C., 2011, Angew. Chem, V123, P4697, DOI DOI 10.1002/ANGE.201100353

[9] Descriptor-Based Analysis Applied to HCN Synthesis from NH3 and CH4 [J].

Grabow, Lars C. ;

Studt, Felix ;

Abild-Pedersen, Frank ;

Petzold, Vivien ;

Kleis, Jesper ;

Bligaard, Thomas ;

Norskov, Jens K. .

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2011, 50 (20) :4601-4605

[10]

Greeley J, 2009, NAT CHEM, V1, P552, DOI [10.1038/nchem.367, 10.1038/NCHEM.367]

← 1 2 3 4 →