First-principles study of the structural and energetic properties of H atoms on a graphite () surface

Sha, Xuejun; Jackson, Bret

doi:10.1016/s0039-6028(01)01602-8

Cited by 314 publications

(339 citation statements)

References 45 publications

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“…As expected, and in agreement with many previous DFT GGA studies, the barrier between the gas phase and the chemisorbed state is about 200 meV. 16,19,[32][33][34][35] The chemisorption well is 800 meV with a H−C bond length of 1.13 Å and puckering of the top site carbon atom away from the surface by ∼ 0.4 Å. With PBE there is no physisorption state, which is again consistent with previous work and understandable given the lack of a long-range correlation term in GGA exchange-correlation functionals.…”

Section: Hydrogen At Graphenesupporting

confidence: 92%

“…This barrier -which includes vdW, ZPE effects, quantum tunneling and finite temperature effects -is approximately half the height of barriers typically predicted for H atom chemisorption at graphene using traditional DFT-GGA methods. 16,19,[32][33][34][35] Although the barrier is substantially reduced the physisorption well remains relatively unperturbed, being a similar depth and shifted towards the gas phase by just ∼ 0.1 Å.…”

Section: Hydrogen At Graphenementioning

confidence: 99%

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Cooperative Interplay of van der Waals Forces and Quantum Nuclear Effects on Adsorption: H at Graphene and at Coronene

et al. 2014

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The energetic barriers that atoms and molecules often experience when binding to surfaces are incredibly important to a myriad of chemical and physical processes. However these barriers are difficult to describe accurately with current computer simulation approaches. Two prominent contemporary challenges faced by simulation are the role of van der Waals forces and nuclear quantum effects. Here we examine the widely studied model systems of hydrogen

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Section: Hydrogen At Graphenesupporting

confidence: 92%

Section: Hydrogen At Graphenementioning

confidence: 99%

Cooperative Interplay of van der Waals Forces and Quantum Nuclear Effects on Adsorption: H at Graphene and at Coronene

et al. 2014

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“…Electronic structure calculations [120][121][122] agree on the fact that hydrogen chemisorption occurs on top of a carbon atom and requires substantial lattice reconstruction, with the carbon beneath the H atom puckering out of the graphite plane by about 0.4 Å, Fig. 15.…”

Section: Quantum Studies Of Dynamical Processes At Surfacesmentioning

confidence: 78%

“…We used the potential model developed by Sha et al [23], based on periodic DFT calculations [24], and a quantum scattering method in the rigid, flat surface approximation (see [26] and reference therein). We adopted different sets of coordinates in order to complement previous theoretical investigations on the Eley-Rideal reaction, considering the competitive CID process.…”

Section: Quantum Studies Of Dynamical Processes At Surfacesmentioning

confidence: 99%

“…4 we consider some aspects of hydrogen dynamics on graphite, an important issue for understanding formation of hydrogen molecules in the interstellar medium (ISM). In this case we used the previously derived density functional theory (DFT) potential energy surface of Jackson and coworkers [23,24] in a quantum study of collision induced processes involving hydrogen atoms. In Sect.…”

Section: Introductionmentioning

confidence: 99%

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Chemistry at surfaces: from ab initio structures to quantum dynamics

et al. 2007

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Recent years have witnessed an ever growing interest in theoretically studying chemical processes at surfaces. Apart from the interest in catalysis, electrochemistry, hydrogen economy, green chemistry, atmospheric and interstellar chemistry, theoretical understanding of the molecule-surface chemical bonding and of the microscopic dynamics of adsorption and reaction of adsorbates are of fundamental importance for modeling known processes, understanding new experimental data, predicting new phenomena, controlling reaction pathways. In this work, we review the efforts we have made in the last few years in this exciting field. We first consider the energetics and the structural properties of some adsorbates on metal surfaces, as deduced by converged, first-principles, plane-wave calculations within the slab-supercell approach. These studies comprise water adsorption on Ru(0001), a subject of very intense debate in the past few years, and oxygen adsorption on aluminum, the prototypical example of metal passivation. Next, we address dynamical processes at surfaces with classical and quantum methods. Here the main interest is in hydrogen dynamics on metallic and semi-metallic surfaces, because of its importance for hydrogen storage and interstellar chem- istry. Hydrogen sticking is studied with classical and quasi-classical means, with particular emphasis on the relaxation of hot-atoms following dissociative chemisorption. Hot atoms dynamics on metal surfaces is investigated in the reverse, hydrogen recombination process and compared to Eley-Rideal dynamics. Finally, Eley-Rideal, collision-induced desorption, and adsorbate-induced trapping are studied quantum mechanically on a graphite surface, and unexpected quantum effects are observed.

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Molecular Simulations Applied to Adsorption on and Reaction with Carbon

Zhu

2008

Carbon Materials for Catalysis

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First-principles study of the structural and energetic properties of H atoms on a graphite () surface

Cited by 314 publications

References 45 publications

Cooperative Interplay of van der Waals Forces and Quantum Nuclear Effects on Adsorption: H at Graphene and at Coronene

Cooperative Interplay of van der Waals Forces and Quantum Nuclear Effects on Adsorption: H at Graphene and at Coronene

Chemistry at surfaces: from ab initio structures to quantum dynamics

Molecular Simulations Applied to Adsorption on and Reaction with Carbon

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