(Q34508945)

2 August 2017

title

Density functional theory in surface chemistry and catalysis (English)

1 reference

density functional theory

2 August 2017

main subject

1 reference

1

Jens K Nørskov

0 references

Frank Abild-Pedersen

series ordinal

2

object named as

Frank Abild-Pedersen

0 references

Thomas Bligaard

object named as

Thomas Bligaard

series ordinal

4

1 reference

ORCID Public Data File 2021

author name string

Felix Studt

series ordinal

3

1 reference

2 August 2017

language of work or name

English

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publication date

10 January 2011

1 reference

2 August 2017

number of pages

7

1 reference

Proceedings of the National Academy of Sciences of the United States of America

inferred from page(s)

published in

1 reference

2 August 2017

volume

108

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2 August 2017

issue

3

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2 August 2017

page(s)

937-943

1 reference

Reactions at surfaces: from atoms to complexity (Nobel Lecture).

2 August 2017

cites work

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3024687

Advances in correlated electronic structure methods for solids, surfaces, and nanostructures.

7 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3024687

Powering the planet: chemical challenges in solar energy utilization

7 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3024687

First-principles analysis of the effects of alloying Pd with Ag for the catalytic hydrogenation of acetylene-ethylene mixtures

7 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3024687

Crystal structure prediction using ab initio evolutionary techniques: principles and applications

7 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3024687

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

7 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3024687

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

7 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3024687

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

27 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3024687

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

27 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3024687

Energetics of cyclohexene adsorption and reaction on Pt(111) by low-temperature microcalorimetry

27 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3024687

Modeling doped and defective oxides in catalysis with density functional theory methods: room for improvements

27 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3024687

Does phenomenological kinetics provide an adequate description of heterogeneous catalytic reactions?

27 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3024687

Ammonia synthesis from first-principles calculations.

27 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3024687

Alloy catalysts designed from first principles.

27 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3024687

The steady state of heterogeneous catalysis, studied by first-principles statistical mechanics.

27 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3024687

Modification of the surface electronic and chemical properties of Pt(111) by subsurface 3d transition metals.

27 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3024687

Predicting crystal structures with data mining of quantum calculations.

27 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3024687

Catalytic Synthesis of Ammonia—A “Never‐Ending Story”?

27 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3024687

The effect of size-dependent nanoparticle energetics on catalyst sintering

27 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3024687

Combined electronic structure and evolutionary search approach to materials design.

27 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3024687

Density Functionals with Broad Applicability in Chemistry

27 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3024687

Scaling Properties of Adsorption Energies for Hydrogen-Containing Molecules on Transition-Metal Surfaces

9 December 2018

1 reference

12 December 2020

Design of a Surface Alloy Catalyst for Steam Reforming

1 reference

12 December 2020

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

1 reference

12 December 2020

Tuning reaction rates by lateral strain in a palladium monolayer

1 reference

12 December 2020

Application of van der Waals Density Functional to an Extended System: Adsorption of Benzene and Naphthalene on Graphite

1 reference

12 December 2020

Van der Waals Density Functional for General Geometries

1 reference

12 December 2020

Alloys of platinum and early transition metals as oxygen reduction electrocatalysts

1 reference

12 December 2020

Bridging the "pressure gap" between ultrahigh-vacuum surface physics and high-pressure catalysis

1 reference

12 December 2020

Degree of rate control: how much the energies of intermediates and transition states control rates

1 reference

12 December 2020

Mixed-metal pt monolayer electrocatalysts for enhanced oxygen reduction kinetics

1 reference

12 December 2020

Identification of Non-Precious Metal Alloy Catalysts for Selective Hydrogenation of Acetylene

1 reference

12 December 2020

Electron hole formation in acidic zeolite catalysts

1 reference

12 December 2020

Rate Control and Reaction Engineering

1 reference

12 December 2020

Computational high-throughput screening of electrocatalytic materials for hydrogen evolution

1 reference

12 December 2020

Identifiers

DOI

10.1073/PNAS.1006652108

1 reference

2 August 2017

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2 August 2017

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