BH4 dissociation on various metal (1 1 1) surfaces: A DFT study

Akça, Aykan; Genç, A.E.; Kutlu, B.

doi:10.1016/j.apsusc.2018.12.134

Cited by 17 publications

(15 citation statements)

References 48 publications

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“…The DFT studies of Akça et al [22] reported sequential decomposition of BH 4 on various metal surfaces. Their study showed that Au(111) surface is kinetically favored over Ag(111) surface for the dissociation of BH 4 to BH 3 and H on the metal surface even though the dissociation is thermodynamically unfavorable.…”

Section: Molecular Adsorption On Au(111)mentioning

confidence: 99%

DFT Study of the BH₄⁻ Hydrolysis on Au(111) Surface

et al. 2022

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The mechanism of the catalytic hydrolysis of BH4− on Au(111) as studied by DFT is reported. The results are compared to the analogous process on Ag(111) that was recently reported. It is found that the borohydride species are adsorbed stronger on the Au0‐NP surface than on the Ag0‐NP surface. The electron affinity of the Au is larger than that of Ag. The results indicate that only two steps of hydrolysis are happening on the Au(111) surface and the reaction mechanism differs significantly from that on the Ag(111) surface. These remarkable results were experimentally verified. Upon hydrolysis, only three hydrogens of BH4− are transferred to the Au surface, not all four, and H2 generation is enhanced in the presence of surface H atoms. Thus, it is proposed that the BH4− hydrolysis and reduction mechanisms catalyzed by M0‐NPs depend considerably on the nature of the metal.

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Section: Molecular Adsorption On Au(111)mentioning

confidence: 99%

DFT Study of the BH₄⁻ Hydrolysis on Au(111) Surface

et al. 2022

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“…As the total number of atoms in the system must be conserved in order to generate a relative energy diagram, thus the infinite distance approach (IDA) was considered in the calculation. IDA energy is equal to the number of the adsorbed hydrogen atom(s), and it can be defined as follows [40]:…”

Section: Dft Calculationsmentioning

confidence: 99%

Catalytic Hydrogen Evolution of NaBH4 Hydrolysis by Cobalt Nanoparticles Supported on Bagasse-Derived Porous Carbon

Liu

Chu

et al. 2021

Nanomaterials

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As a promising hydrogen storage material, sodium borohydride (NaBH4) exhibits superior stability in alkaline solutions and delivers 10.8 wt.% theoretical hydrogen storage capacity. Nevertheless, its hydrolysis reaction at room temperature must be activated and accelerated by adding an effective catalyst. In this study, we synthesize Co nanoparticles supported on bagasse-derived porous carbon (Co@xPC) for catalytic hydrolytic dehydrogenation of NaBH4. According to the experimental results, Co nanoparticles with uniform particle size and high dispersion are successfully supported on porous carbon to achieve a Co@150PC catalyst. It exhibits particularly high activity of hydrogen generation with the optimal hydrogen production rate of 11086.4 mLH2∙min−1∙gCo−1 and low activation energy (Ea) of 31.25 kJ mol−1. The calculation results based on density functional theory (DFT) indicate that the Co@xPC structure is conducive to the dissociation of [BH4]−, which effectively enhances the hydrolysis efficiency of NaBH4. Moreover, Co@150PC presents an excellent durability, retaining 72.0% of the initial catalyst activity after 15 cycling tests. Moreover, we also explored the degradation mechanism of catalyst performance.

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“…The most stable geometries of the initial and final states were selected to determine transition states (TS). Then, CH x dissociated to CH x−1 and H. The total energy of the system with CH x−1 (x = 1-4) species and H atom at an infinite distance was considered as the initial state of the next dehydrogenation step [11,30].…”

Section: Transition States For the Dissociation Reaction Of Chmentioning

confidence: 99%

CH4 dissociation on the Pd/Cu(111) surface alloy: A DFT study

Akça

2020

Open Physics

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The periodic four-layered model of the pure Cu(111) surface has been considered, and the effect of doping with palladium on CH4 dissociation has been investigated. The most stable adsorption geometries of CHx species (x = 1–4) and H atom on the PdCu(111) and pure Cu(111) surfaces have been obtained. Their computed adsorption energy results on the pure Cu(111) surface have been compared with the previously reported studies. Then, transition state geometries of CH4 dehydrogenation steps on both surfaces were calculated by the climbing image nudged elastic band method. Finally, the relative energy diagram for CH4 complete dehydrogenation has been represented. The results show that the PdCu(111) surface is more favorable than the Cu(111) surface in terms of the activation energies. The addition of Pd atoms to the Cu(111) surface significantly improves the catalytic activity. This knowledge can enable an efficient catalyst design at a lower cost using different strategies.

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BH4 dissociation on various metal (1 1 1) surfaces: A DFT study

Cited by 17 publications

References 48 publications

DFT Study of the BH₄⁻ Hydrolysis on Au(111) Surface

DFT Study of the BH₄⁻ Hydrolysis on Au(111) Surface

Catalytic Hydrogen Evolution of NaBH4 Hydrolysis by Cobalt Nanoparticles Supported on Bagasse-Derived Porous Carbon

CH4 dissociation on the Pd/Cu(111) surface alloy: A DFT study

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BH4 dissociation on various metal (1 1 1) surfaces: A DFT study

Cited by 17 publications

References 48 publications

DFT Study of the BH4− Hydrolysis on Au(111) Surface

DFT Study of the BH4− Hydrolysis on Au(111) Surface

Catalytic Hydrogen Evolution of NaBH4 Hydrolysis by Cobalt Nanoparticles Supported on Bagasse-Derived Porous Carbon

CH4 dissociation on the Pd/Cu(111) surface alloy: A DFT study

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BH4 dissociation on various metal (1 1 1) surfaces: A DFT study

DFT Study of the BH₄⁻ Hydrolysis on Au(111) Surface

DFT Study of the BH₄⁻ Hydrolysis on Au(111) Surface