The adsorption and desorption of hydrogen and carbon monoxide on bimetallic RePt(111) surfaces

Godbey, D. J.; Somorjai, Gábor A.

doi:10.1016/0039-6028(88)90215-4

Cited by 43 publications

(27 citation statements)

References 28 publications

(33 reference statements)

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“…The adsorption energy computed for hydrogen on Re͑0001͒ matches well with the experimental value of Ϫ2.85 eV, estimated from the TPD data of Godbey and Somorjai. 19 The chemisorption energy for hydrogen on Pd͑111͒ ͑Ϫ2.66 eV͒ is about 0.15 eV lower than that on Re͑0001͒. The DFT-GGA computed value of Ϫ2.66 eV for the adsorption energy is in agreement with previously reported theoretical and experimental results.…”

Section: Geometric and Energetic Informationsupporting

confidence: 80%

“…[14][15][16][17][18][19][20] From the theoretical standpoint, it provides a relatively uncomplicated system to analyze the dissociative chemisorption of simple adsorbates on metal surfaces. For heterogeneous catalysis, these studies have provided new information on the dissociative adsorption of hydrogen, an important elementary step in surface-catalyzed hydrogenation reactions.…”

Section: Introductionmentioning

confidence: 99%

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Theoretical analysis of hydrogen chemisorption on Pd(111), Re(0001) andPdML/Re(0001),
Pallassana
¹
,
Neurock
²
,
Hansen
³

et al. 1999
Phys. Rev. B
213
19
111
2
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Gradient-corrected density-functional theory ͑DFT-GGA͒ periodic slab calculations have been used to analyze the binding of atomic hydrogen on monometallic Pd͑111͒, Re͑0001͒, and bimetallic Pd ML /Re(0001) ͓pseudomorphic monolayer of Pd͑111͒ on Re͑0001͔͒ and Re ML /Pd(111) surfaces. The computed binding energies of atomic hydrogen adsorbed in the fcc hollow site, at 100% surface coverage, on the Pd͑111͒, Re͑0001͒, Pd ML /Re(0001), and Re ML /Pd(111) surfaces, are Ϫ2.66, Ϫ2.82, Ϫ2.25, and Ϫ2.78 eV, respectively. Formal chemisorption theory was used to correlate the predicted binding energy with the location of the d-band center of the bare metal surfaces, using a model developed by Hammer and Nørskov. The DFTcomputed adsorption energies were also analyzed on the basis of the density of states ͑DOS͒ at the Fermi level for the clean metal surfaces. The results indicate a clear correlation between the d-band center of the surface metal atoms and the hydrogen chemisorption energy. The further the d-band center is from the Fermi level, the weaker is the chemisorption bond of atomic hydrogen on the surface. Although the DOS at the Fermi level may be related to the location of the d-band, it does not appear to provide an independent parameter for assessing surface reactivity. The weak chemisorption of hydrogen on the Pd ML /Re(0001) surface relates to substantial lowering of the d-band center of Pd, when it is pseudomorphically deposited as a monolayer on a Re substrate.

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Section: Geometric and Energetic Informationsupporting

confidence: 80%

Section: Introductionmentioning

confidence: 99%

Theoretical analysis of hydrogen chemisorption on Pd(111), Re(0001) andPdML/Re(0001),
Pallassana
¹
,
Neurock
²
,
Hansen
³

et al. 1999
Phys. Rev. B
213
19
111
2
View full text Add to dashboard Cite

show abstract

“…The resulting DFT-computed adsorption energies for hydrogen on monometallic Pd͑111͒ ͑Ϫ2.77 eV͒ and Re͑0001͒ ͑Ϫ2.98 eV͒ are in reasonably good agreement with previously reported theoretical calculations and experimental measurements. [34][35][36][37] 33 Re 66 /Pd͑111͒ ͑Ϫ3.05 eV͒ surface, however, is slightly stronger than on the Pd-Re alloyed and monometallic Pd͑111͒, Re͑0001͒ surfaces. An important observation from this study is that the variation in the hydrogen binding energy over the various Pd-Re alloyed surfaces examined here is about 0.7 eV.…”

Section: Resultsmentioning

confidence: 89%

First principles analysis of hydrogen chemisorption on Pd–Re alloyed overlayers and alloyed surfaces

Pallassana

Neurock

Hansen

et al. 2000

The Journal of Chemical Physics

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Gradient corrected periodic density functional theory ͑DFT-GGA͒ slab calculations were used to examine the chemisorption of atomic hydrogen on various Pd-Re alloyed overlayers and uniformly alloyed surfaces. Adsorption was examined at 33% surface coverage, where atomic hydrogen preferred the three-fold fcc sites. The binding energy of atomic hydrogen is observed to vary by as much as 0.7 eV due to Pd-Re interactions. The computed adsorption energies were found to be between Ϫ2.35 eV ͓for monolayer Pd-on-Re, i.e., Pd ML /Re͑0001͔͒ and Ϫ3.05 eV ͓for Pd 33 Re 66 /Pd͑111͔͒. A d-band weighting scheme was developed to extend the Hammer-Nørskov surface reactivity model ͓Surf. Sci. 343, 211 ͑1995͔͒ to the analysis of bimetallic Pd-Re alloyed systems. The hydrogen chemisorption energies are correlated linearly to the surface d-band center, which is weighted appropriately by the d-band coupling matrix elements for Pd and Re. The farther the weighted d-band center is shifted below the Fermi energy, the weaker is the interaction of atomic hydrogen with the alloyed Pd-Re surface.

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“…In the past few decades, a great deal of experimental and theoretical efforts have been made to understand the mechanisms of the catalytic processes on Pt, Pd and other precious transition metal surfaces in order to develop low-cost and efficient catalysts for hydrogenation [7−12]. For example, some studies using thermal desorption spectroscopy reported that the dissociative chemisorption energy of hydrogen on the Pt(111) surface is between 0.70 and 0.83 eV [13,14]. Accordingly, many theoretical studies have employed single crystalline surface models at low coverage of H 2 to represent catalyst surfaces [12,15,16].…”

Section: Introductionmentioning

confidence: 99%

Hydrogen adsorption and desorption on the Pt and Pd subnano clusters — a review

Chen

Zhou

et al. 2009

Front. Phys. China

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In this review, we present our recent first principles studies on the sequential H2 dissociative chemisorption and H desorption on the Ptn and Pdn clusters (n=2−9, 13). Upon full saturation by H atoms, the calculated H2 dissociative chemisorption energy and H desorption energy on Pt13 and Pd13 clusters are similar to the corresponding values on smaller close-packed clusters. Indeed, the catalytic performances of these subnano clusters do not vary significantly with the particle sizes or shapes. Instead, they are dependent on the surface metal atoms which can be accessed by H atoms. In addition to the coverage dependency of the H2dissociative chemisorption and H sequential desorption energies, the phase transition of both Pt13 and Pd13from the icosahedral to fcc-like structures at certain H coverage was also investigated.

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The adsorption and desorption of hydrogen and carbon monoxide on bimetallic RePt(111) surfaces

Cited by 43 publications

References 28 publications

Theoretical analysis of hydrogen chemisorption on Pd(111), Re(0001) andPdML/Re(0001),
Pallassana
¹
,
Neurock
²
,
Hansen
³

et al. 1999
Phys. Rev. B
213
19
111
2
View full text Add to dashboard Cite

Theoretical analysis of hydrogen chemisorption on Pd(111), Re(0001) andPdML/Re(0001),
Pallassana
¹
,
Neurock
²
,
Hansen
³

et al. 1999
Phys. Rev. B
213
19
111
2
View full text Add to dashboard Cite

First principles analysis of hydrogen chemisorption on Pd–Re alloyed overlayers and alloyed surfaces

Hydrogen adsorption and desorption on the Pt and Pd subnano clusters — a review

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The adsorption and desorption of hydrogen and carbon monoxide on bimetallic RePt(111) surfaces

Cited by 43 publications

References 28 publications

Theoretical analysis of hydrogen chemisorption on Pd(111), Re(0001) andPdML/Re(0001),Pallassana1, Neurock2, Hansen3 et al. 1999Phys. Rev. B213191112View full textAdd to dashboardCite

Theoretical analysis of hydrogen chemisorption on Pd(111), Re(0001) andPdML/Re(0001),Pallassana1, Neurock2, Hansen3 et al. 1999Phys. Rev. B213191112View full textAdd to dashboardCite

First principles analysis of hydrogen chemisorption on Pd–Re alloyed overlayers and alloyed surfaces

Hydrogen adsorption and desorption on the Pt and Pd subnano clusters — a review

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Resources

About

Theoretical analysis of hydrogen chemisorption on Pd(111), Re(0001) andPdML/Re(0001),
Pallassana
¹
,
Neurock
²
,
Hansen
³

et al. 1999
Phys. Rev. B
213
19
111
2
View full text Add to dashboard Cite

Theoretical analysis of hydrogen chemisorption on Pd(111), Re(0001) andPdML/Re(0001),
Pallassana
¹
,
Neurock
²
,
Hansen
³

et al. 1999
Phys. Rev. B
213
19
111
2
View full text Add to dashboard Cite