The Brønsted–Evans–Polanyi Relation and the Volcano Plot for Ammonia Synthesis over Transition Metal Catalysts

Logadóttir, Áshildur; Rod, Thomas H.; Nørskov, Jens K.; Hammer, Bjørk; Dahl, Søren; Jacobsen, Claus J. H.

doi:10.1006/jcat.2000.3087

Cited by 607 publications

(476 citation statements)

References 13 publications

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“…7, it is found that the E ads and E act are correlated with the lower of dissociation adsorption energy (more negative) corresponding to the lower dissociation barrier of O 2 , respectively, which coincides with the relationship of Bronsted-Evans-Polanyi (BEP). [58][59][60][61] Previously, Fajıń et al 59,61 provide compelling evidence that BEP relationships derived from PW91, PBE and TPSS functional are essentially coincidental in heterogeneous catalysis. We obtained the BEP relationship with the widely used PW91 generalized gradient approximation (GGA) exchange-correlation functional, which provides a way to estimate the kinetic behavior of a chemical reaction from simple data in our calculation.…”

Section: On M 4 /Hfc(001)mentioning

confidence: 99%

Efficient noble metal nanocatalysts supported on HfC(001) for O2 dissociation

Wang

Zhang

et al. 2017

AIP Advances

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The adsorption and dissociation of O2 on the M4 (M=Au, Pd, Pt) clusters supported on HfC(001) (Hafnium Carbide) are investigated using ab initio density functional theory calculations. The geometric and electronic structures are analyzed in detail. It is found that the dissociation barriers of O2 on Au4/HfC(001) (0.26 eV), Pd4/HfC(001) (0.49 eV) and Pt4/HfC(001) (0.09 eV) are much smaller than those on the clean surfaces of HfC(001) (1.60 eV), Au(111) (1.37 eV), Pd(111) (1.0 and 0.91 eV) and Pt(111) (0.27–0.7 eV), respectively. The low dissociation barriers imply that the Pt4/HfC(001) exhibits the highest catalytic activity for O2 dissociation, and the Au4/HfC(001) and Pd4/HfC(001) may also be possible substitutes with lower cost for the current Pt/C catalyst for O2 dissociation. The present study is conductive to designing new efficient noble metal catalyst using HfC support for efficiently promoting O2 dissociation.

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Section: On M 4 /Hfc(001)mentioning

confidence: 99%

Efficient noble metal nanocatalysts supported on HfC(001) for O2 dissociation

Wang

Zhang

et al. 2017

AIP Advances

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“…Fortunately, there are some empirical relations correlating the activation energy and reactivity with the chemisorption energy of reactants. One of them, the Brønsted-EvansPolanyi (BEP) relation [69][70][71][72], states that the activation energy for an elementary reaction step on surface depends linearly on the reaction energy, that is, the difference between the chemisorption energy of the products and the reactants. An example [72] for the activation energies for N 2 dissociation over various metal surfaces are shown in Fig.…”

Section: Reactivity and Selectivity In Heterogeneous Catalysismentioning

confidence: 99%

Major Successes of Theory-and-Experiment-Combined Studies in Surface Chemistry and Heterogeneous Catalysis

Somorjai

2010

Top Catal

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Experimental discoveries followed by theoretical interpretations that pave the way of further advances by experimentalists is a developing pattern in modern surface chemistry and catalysis. The revolution of modern surface science started with the development of surfacesensitive techniques such as LEED, XPS, AES, ISS and SIMS, in which the close collaboration between experimentalists and theorists led to the quantitative determination of surface structure and composition. The experimental discovery of the chemical activity of surface defects and the trends in the reactivity of transitional metals followed by the explanations from the theoretical studies led to the molecular level understanding of active sites in catalysis. The molecular level knowledge, in turn, provided a guide for experiments to search for new generation of catalysts. These and many other examples of successes in experiment-and-theory-combined studies demonstrate the importance of the collaboration between experimentalists and theorists in the development of modern surface science.

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“…The points in the upper curve apply to TSs where the CO goes from a Pt top site over a Pt hcp site towards the O ox . The correlation of the stability of an initial state to the energy barrier, which is evident from the figure, is a manifestation of the Brønsted principle [32][33][34].…”

Section: Reaction At Three-phase Boundarymentioning

confidence: 99%

Reactivity of a gas/metal/metal-oxide three-phase boundary: CO oxidation at the Pt(111)–c(4×2)-2CO/α-PtO2 phase boundary

Hammer

2005

Chemical Physics Letters

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The Brønsted–Evans–Polanyi Relation and the Volcano Plot for Ammonia Synthesis over Transition Metal Catalysts

Cited by 607 publications

References 13 publications

Efficient noble metal nanocatalysts supported on HfC(001) for O2 dissociation

Efficient noble metal nanocatalysts supported on HfC(001) for O2 dissociation

Major Successes of Theory-and-Experiment-Combined Studies in Surface Chemistry and Heterogeneous Catalysis

Reactivity of a gas/metal/metal-oxide three-phase boundary: CO oxidation at the Pt(111)–c(4×2)-2CO/α-PtO2 phase boundary

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