Coverage-dependent absorption of atomic hydrogen into the sub-surface of Cu(111) studied by density-functional-theory calculations

Luo, Meng Fan; Hu, G.R.

doi:10.1016/j.susc.2009.01.032

Cited by 11 publications

(17 citation statements)

References 32 publications

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“…Another limitation of these methods is the fact that the chemisorption data is dependent on surface defects, coverage and type of dominating surface-if any-in terms of crystallographic orientation. Surface coverage and coadsortpion effects change the enthalpies of chemisorption and energy barriers in a non-linear way and the empirical models have to be adapted to deal properly with these non-linear changes [10,11]. Even for the same material with the same crystal structure, these factors make the transferability of the empirical correlations for different surfaces very difficult.…”

Section: Introductionmentioning

confidence: 99%

Application of reactivity descriptors to the catalytic decomposition of hydrogen peroxide at oxide surfaces

Lousada

Brinck

Jönsson

2015

Computational and Theoretical Chemistry

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Section: Introductionmentioning

confidence: 99%

Application of reactivity descriptors to the catalytic decomposition of hydrogen peroxide at oxide surfaces

Lousada

Brinck

Jönsson

2015

Computational and Theoretical Chemistry

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“…The study of sub-surface hydrogen is an active field, and it is been carried on a number of transition metals. 7,12,14,19,25,26,[31][32][33][34][35][36][37] For copper, and in particular on Cu(111), the role of sub-surface hydrogen is still not well understood. 12,14 Even though an early photoemission study by Plummer and Greuter 11 tentatively suggested that the binding energy of sub-surface sites is more favorable than that of surface sites, their subsequent electron energy loss spectroscopy study 9 did not show evidence for the presence of a) Author to whom correspondence should be addressed.…”

Section: Introductionmentioning

confidence: 99%

“…17,19,20 Density functional theory (DFT) calculations predicted that sub-surface hydrogen is less stable than surface hydrogen. 7,[22][23][24]26 Only a few studies have reported vibrational information for H/Cu(111) surfaces, with controversial results over the spectra and their assignments. 9,10,18 The low dynamic dipole moment associated with the main metal-H stretch vibration, easily detected by high resolution electron energy loss spectroscopy (HREELS), has prevented its detection by infrared reflection absorption spectroscopy (IRRAS).…”

Section: Introductionmentioning

confidence: 99%

Adsorption of hydrogen on the surface and sub-surface of Cu(111)

Mudiyanselage

Yang

Hoffmann

et al. 2013

The Journal of Chemical Physics

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Articles you may be interested in 1,2-Dibromoethane on Cu(100): Bonding structure and transformation to C2H4 J. Chem. Phys. 135, 064706 (2011) The interaction of atomic hydrogen with the Cu(111) surface was studied by a combined experimental-theoretical approach, using infrared reflection absorption spectroscopy, temperature programmed desorption, and density functional theory (DFT). Adsorption of atomic hydrogen at 160 K is characterized by an anti-absorption mode at 754 cm −1 and a broadband absorption in the IRRA spectra, related to adsorption of hydrogen on three-fold hollow surface sites and sub-surface sites, and the appearance of a sharp vibrational band at 1151 cm −1 at high coverage, which is also associated with hydrogen adsorption on the surface. Annealing the hydrogen covered surface up to 200 K results in the disappearance of this vibrational band. Thermal desorption is characterized by a single feature at ∼295 K, with the leading edge at ∼250 K. The disappearance of the sharp Cu-H vibrational band suggests that with increasing temperature the surface hydrogen migrates to sub-surface sites prior to desorption from the surface. The presence of sub-surface hydrogen after annealing to 200 K is further demonstrated by using CO as a surface probe. Changes in the Cu-H vibration intensity are observed when cooling the adsorbed hydrogen at 180 K to 110 K, implying the migration of hydrogen. DFT calculations show that the most stable position for hydrogen adsorption on Cu(111) is on hollow surface sites, but that hydrogen can be trapped in the second sub-surface layer. © 2013 AIP Publishing LLC. [http://dx

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“…Therefore, as expected, the molecular desorption processes are obviously exothermic by more than 2 eV. There are a number of theoretical and experimental studies of these types on Cu, [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16][17][18] and on different metal surfaces, such as Ni, [19][20][21][22][23][24] Pt, [25][26][27] Al, 28 Si. 29 These studies and our present work suggest that rates of all the reaction channels and their mechanisms can differ from metal to metal and also vary on different faces of the same metal.…”

Section: Introductionmentioning

confidence: 88%

H(D) → D(H) + Cu(111) collision system: Molecular dynamics study of surface temperature effects

Vurdu

Güvenç

2011

The Journal of Chemical Physics

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All the channels of the reaction dynamics of gas-phase H (or D) atoms with D (or H) atoms adsorbed onto a Cu(111) surface have been studied by quasiclassical constant energy molecular dynamics simulations. The surface is flexible and is prepared at different temperature values, such as 30 K, 94 K, and 160 K. The adsorbates were distributed randomly on the surface to create 0.18 ML, 0.28 ML, and 0.50 ML of coverages. The multi-layer slab is mimicked by a many-body embedded-atom potential energy function. The slab atoms can move according to the exerted external forces. Treating the slab atoms non-rigid has an important effect on the dynamics of the projectile atom and adsorbates. Significant energy transfer from the projectile atom to the surface lattice atoms takes place especially during the first impact that modifies significantly the details of the dynamics of the collisions. Effects of the different temperatures of the slab are investigated in this study. Interaction between the surface atoms and the adsorbates is modeled by a modified London-Eyring-Polanyi-Sato (LEPS) function. The LEPS parameters are determined by using the total energy values which were calculated by a density functional theory and a generalized gradient approximation for an exchangecorrelation energy for many different orientations, and locations of one-and two-hydrogen atoms on the Cu(111) surface. The rms value of the fitting procedure is about 0.16 eV. Many different channels of the processes on the surface have been examined, such as inelastic reflection of the incident hydrogen, subsurface penetration of the incident projectile and adsorbates, sticking of the incident atom on the surface. In addition, hot-atom and Eley-Rideal direct processes are investigated. The hot-atom process is found to be more significant than the Eley-Rideal process. Furthermore, the rate of subsurface penetration is larger than the sticking rate on the surface. In addition, these results are compared and analyzed as a function of the surface temperatures.

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Coverage-dependent absorption of atomic hydrogen into the sub-surface of Cu(111) studied by density-functional-theory calculations

Cited by 11 publications

References 32 publications

Application of reactivity descriptors to the catalytic decomposition of hydrogen peroxide at oxide surfaces

Application of reactivity descriptors to the catalytic decomposition of hydrogen peroxide at oxide surfaces

Adsorption of hydrogen on the surface and sub-surface of Cu(111)

H(D) → D(H) + Cu(111) collision system: Molecular dynamics study of surface temperature effects

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