Literature DB >> 21220337

Density functional theory in surface chemistry and catalysis.

Jens K Nørskov1, Frank Abild-Pedersen, Felix Studt, Thomas Bligaard.   

Abstract

Recent advances in the understanding of reactivity trends for chemistry at transition-metal surfaces have enabled in silico design of heterogeneous catalysts in a few cases. The current status of the field is discussed with an emphasis on the role of coupling theory and experiment and future challenges.

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Year:  2011        PMID： 21220337      PMCID： PMC3024687          DOI： 10.1073/pnas.1006652108

Source DB:  PubMed          Journal:  Proc Natl Acad Sci U S A        ISSN： 0027-8424            Impact factor:   11.205


  35 in total

1.  Tuning reaction rates by lateral strain in a palladium monolayer.

Authors:  Ludwig A Kibler; Ahmed M El-Aziz; Rüdiger Hoyer; Dieter M Kolb
Journal:  Angew Chem Int Ed Engl       Date:  2005-03-29       Impact factor: 15.336

2.  Alloy catalysts designed from first principles.

Authors:  Jeff Greeley; Manos Mavrikakis
Journal:  Nat Mater       Date:  2004-10-17       Impact factor: 43.841

3.  Application of van der Waals density functional to an extended system: adsorption of benzene and naphthalene on graphite.

Authors:  Svetla D Chakarova-Käck; Elsebeth Schröder; Bengt I Lundqvist; David C Langreth
Journal:  Phys Rev Lett       Date:  2006-04-14       Impact factor: 9.161

4.  Scaling properties of adsorption energies for hydrogen-containing molecules on transition-metal surfaces.

Authors:  F Abild-Pedersen; J Greeley; F Studt; J Rossmeisl; T R Munter; P G Moses; E Skúlason; T Bligaard; J K Nørskov
Journal:  Phys Rev Lett       Date:  2007-07-06       Impact factor: 9.161

5.  General trend for adsorbate-induced segregation of subsurface metal atoms in bimetallic surfaces.

Authors:  Carl A Menning; Jingguang G Chen
Journal:  J Chem Phys       Date:  2009-05-07       Impact factor: 3.488

6.  Measuring and relating the electronic structures of nonmodel supported catalytic materials to their performance.

Authors:  Eranda Nikolla; Johannes Schwank; Suljo Linic
Journal:  J Am Chem Soc       Date:  2009-02-25       Impact factor: 15.419

7.  Highly selective acylation of dimethylamine mediated by oxygen atoms on metallic gold surfaces.

Authors:  Bingjun Xu; Ling Zhou; Robert J Madix; Cynthia M Friend
Journal:  Angew Chem Int Ed Engl       Date:  2010       Impact factor: 15.336

8.  Onset of catalytic activity of gold clusters on titania with the appearance of nonmetallic properties

Authors: 
Journal:  Science       Date:  1998-09-11       Impact factor: 47.728

9.  Design of a surface alloy catalyst for steam reforming

Authors: 
Journal:  Science       Date:  1998-03-20       Impact factor: 47.728

10.  O2 evolution on a clean partially reduced rutile TiO2(110) surface and on the same surface precovered with Au1 and Au2: the importance of spin conservation.

Authors:  Steeve Chrétien; Horia Metiu
Journal:  J Chem Phys       Date:  2008-08-21       Impact factor: 3.488
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  64 in total

1.  Discovery of a Ni-Ga catalyst for carbon dioxide reduction to methanol.

Authors:  Felix Studt; Irek Sharafutdinov; Frank Abild-Pedersen; Christian F Elkjær; Jens S Hummelshøj; Søren Dahl; Ib Chorkendorff; Jens K Nørskov
Journal:  Nat Chem       Date:  2014-03-02       Impact factor: 24.427

2.  Surface chemistry: key to control and advance myriad technologies.

Authors:  John T Yates; Charles T Campbell
Journal:  Proc Natl Acad Sci U S A       Date:  2011-01-18       Impact factor: 11.205

Review 3.  Materials for solar fuels and chemicals.

Authors:  Joseph H Montoya; Linsey C Seitz; Pongkarn Chakthranont; Aleksandra Vojvodic; Thomas F Jaramillo; Jens K Nørskov
Journal:  Nat Mater       Date:  2016-12-20       Impact factor: 43.841

4.  The high-throughput highway to computational materials design.

Authors:  Stefano Curtarolo; Gus L W Hart; Marco Buongiorno Nardelli; Natalio Mingo; Stefano Sanvito; Ohad Levy
Journal:  Nat Mater       Date:  2013-03       Impact factor: 43.841

5.  Effects of correlated parameters and uncertainty in electronic-structure-based chemical kinetic modelling.

Authors:  Jonathan E Sutton; Wei Guo; Markos A Katsoulakis; Dionisios G Vlachos
Journal:  Nat Chem       Date:  2016-02-22       Impact factor: 24.427

6.  Catalysts by Design: The Power of Theory.

Authors:  Sharon Hammes-Schiffer
Journal:  Acc Chem Res       Date:  2017-03-21       Impact factor: 22.384

7.  Properties of real metallic surfaces: Effects of density functional semilocality and van der Waals nonlocality.

Authors:  Abhirup Patra; Jefferson E Bates; Jianwei Sun; John P Perdew
Journal:  Proc Natl Acad Sci U S A       Date:  2017-10-17       Impact factor: 11.205

8.  Selective Halogenation of Pyridines Using Designed Phosphine Reagents.

Authors:  Jeffrey N Levy; Juan V Alegre-Requena; Renrong Liu; Robert S Paton; Andrew McNally
Journal:  J Am Chem Soc       Date:  2020-06-10       Impact factor: 15.419

9.  Composition tunable cobalt-nickel and cobalt-iron alloy nanoparticles below 10 nm synthesized using acetonated cobalt carbonyl.

Authors:  Matti M van Schooneveld; Carlos Campos-Cuerva; Jeroen Pet; Johannes D Meeldijk; Jos van Rijssel; Andries Meijerink; Ben H Erné; Frank M F de Groot
Journal:  J Nanopart Res       Date:  2012-07-04       Impact factor: 2.253

10.  Mechanistic insights into electrochemical reduction of CO2 over Ag using density functional theory and transport models.

Authors:  Meenesh R Singh; Jason D Goodpaster; Adam Z Weber; Martin Head-Gordon; Alexis T Bell
Journal:  Proc Natl Acad Sci U S A       Date:  2017-10-02       Impact factor: 11.205
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