Stability of transition metals on Mg(0001) surfaces and their effects on hydrogen adsorption

Chen, Ming; Yang, Xiao-Bao; Cui, Jie; Tang, Jia-Jun; Gan, Li‐Yong; Zhu, Min; Zhao, Yu-Jun

doi:10.1016/j.ijhydene.2011.09.065

Cited by 52 publications

(21 citation statements)

References 39 publications

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“…For achieving SACs it is problematic that a high cohesive energy (E coh ) makes clustering of TM atoms likely. [18][19][20]56,57 Clustering on the surface generally is not favorable if |E bind | approaches E coh (E bind + E coh ~ 0) or exceeds it (E bind + E coh < 0). 21,58 We obtain for E bind + E coh values of -2.25 eV for Sc and -0.69 eV for Ti, indicating thermodynamically driven diffusion in the cavities of g-C 3 N 4 .…”

Section: Atomsmentioning

confidence: 99%

Potential of transition metal atoms embedded in buckled monolayer g-C₃N₄as single-atom catalysts

Yin

Kan

et al. 2017

Phys. Chem. Chem. Phys.

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We use first-principles calculations to systematically explore the potential of transition metal atoms (Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Ru, Rh, Pd, Ag, Ir, Pt, and Au) embedded in buckled monolayer g-CN as single-atom catalysts. We show that clustering of Sc and Ti on g-CN is thermodynamically impeded and that V, Cr, Mn, and Cu are much less susceptible to clustering than the other TM atoms under investigation. Strong bonding of the transition metal atoms in the cavities of g-CN and high diffusion barriers together are responsible for single-atom fixation. Analysis of the CO oxidation process indicates that embedding of Cr and Mn in g-CN gives rise to promising single-atom catalysts at low temperature.

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Section: Atomsmentioning

confidence: 99%

Potential of transition metal atoms embedded in buckled monolayer g-C₃N₄as single-atom catalysts

Yin

Kan

et al. 2017

Phys. Chem. Chem. Phys.

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“…Furthermore, the clustering tendency of TM atoms could be avoided if the dimer adsorption was not stable compared to the isolated adsorption, even if the binding energies were still lower than those in their bulk structures. 27 We considered all possible dimer configurations and defined the clustering energy (E clustering ) as the binding energy difference between the dimer (E b2 ) and dispersed adsorption of TM atoms (E b1 ): E clustering = E b2 − E b1 . Here, E b2 is the binding energy of TM (in eV/TM) corresponding to the dimer with the lowest total energy, and positive (negative) E clustering stands for TM atoms tend to be clustering(dispersed).…”

Section: Transition-metal Dispersionsmentioning

confidence: 99%

Transition-metal dispersion on carbon-doped boron nitride nanostructures: Applications for high-capacity hydrogen storage

et al. 2012

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Using density-functional theory calculations, we investigated the adsorption of transition-metal (TM) atoms (TM = Sc, Ti, V, Cr, Mn, Fe, Co, and Ni) on carbon doped hexagonal boron nitride (BN) sheet and the corresponding cage (B 12 N 12 ). With carbon substitution of nitrogen, Sc, V, Cr, and Mn atoms were energetically favorable to be dispersed on the BN nanostructures without clustering or the formation of TM dimers, due to the strong binding between TM atoms and substrate, which contains the half-filled levels above the valence bands maximum. The carbon doped BN nanostructures with dispersed Sc could store up to five and six H 2 , respectively, with the average binding energy of 0.3 ∼ 0.4 eV, indicating the possibility of fabricating hydrogen storage media with high capacity. We also demonstrated that the geometrical effect is important for the hydrogen storage, leading to a modulation of the charge distributions of d levels, which dominates the binding between H 2 and TM atoms.

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“…The cohesive energy of Sc atoms is 3.90 eV [ 43 ], which is much bigger than the binding energy of Sc atoms on PG. In order to test the possibility of Sc aggregation, we add the second Sc atom in the system on the same side.…”

Section: Resultsmentioning

confidence: 99%

Sc-Decorated Porous Graphene for High-Capacity Hydrogen Storage: First-Principles Calculations

et al. 2017

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The generalized gradient approximation (GGA) function based on density functional theory is adopted to investigate the optimized geometrical structure, electron structure and hydrogen storage performance of Sc modified porous graphene (PG). It is found that the carbon ring center is the most stable adsorbed position for a single Sc atom on PG, and the maximum number of adsorbed H2 molecules is four with the average adsorption energy of −0.429 eV/H2. By adding a second Sc atom on the other side of the system, the hydrogen storage capacity of the system can be improved effectively. Two Sc atoms located on opposite sides of the PG carbon ring center hole is the most suitable hydrogen storage structure, and the hydrogen storage capacity reach a maximum 9.09 wt % at the average adsorption energy of −0.296 eV/H2. The adsorption of H2 molecules in the PG system is mainly attributed to orbital hybridization among H, Sc, and C atoms, and Coulomb attraction between negatively charged H2 molecules and positively charged Sc atoms.

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Stability of transition metals on Mg(0001) surfaces and their effects on hydrogen adsorption

Cited by 52 publications

References 39 publications

Potential of transition metal atoms embedded in buckled monolayer g-C₃N₄as single-atom catalysts

Potential of transition metal atoms embedded in buckled monolayer g-C₃N₄as single-atom catalysts

Transition-metal dispersion on carbon-doped boron nitride nanostructures: Applications for high-capacity hydrogen storage

Sc-Decorated Porous Graphene for High-Capacity Hydrogen Storage: First-Principles Calculations

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Stability of transition metals on Mg(0001) surfaces and their effects on hydrogen adsorption

Cited by 52 publications

References 39 publications

Potential of transition metal atoms embedded in buckled monolayer g-C3N4as single-atom catalysts

Potential of transition metal atoms embedded in buckled monolayer g-C3N4as single-atom catalysts

Transition-metal dispersion on carbon-doped boron nitride nanostructures: Applications for high-capacity hydrogen storage

Sc-Decorated Porous Graphene for High-Capacity Hydrogen Storage: First-Principles Calculations

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Potential of transition metal atoms embedded in buckled monolayer g-C₃N₄as single-atom catalysts

Potential of transition metal atoms embedded in buckled monolayer g-C₃N₄as single-atom catalysts