Atomic adsorption on pristine graphene along the Periodic Table of Elements – From PBE to non-local functionals

Pašti, Igor A.; Jovanović, Aleksandar Z.; Dobrota, Ana S.; Mentus, Slavko; Johansson, Börje; Skorodumova, Natalia V.

doi:10.1016/j.apsusc.2017.12.046

Cited by 71 publications

(61 citation statements)

References 35 publications

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“…Atomic hydrogen forms covalent bonds with non-doped, non-strained graphene (C54(0%)), with preferential C-top adsorption site (~1.13 Å directly above one C atom) and the adsorption energy of -0.81 (-0.87) eV (in agreement with previous literature reports [28,40,53,54]). This interaction results in previous report [47]).…”

Section: Atomic Hydrogen Adsorptionsupporting

confidence: 89%

“…Sodium is known to interact rather weakly with pristine graphene, hovering more than 2 Å above its basal plane, with the preferential hollow adsorption site (above the centre of C6 hexagon) [40,[55][56][57]. Meanwhile, the graphene basal plane remains intact, as there is no structural change induced by Na adsorption.…”

Section: Sodium Adsorptionmentioning

confidence: 99%

“…To illustrate the reactivity of strained (doped) graphene surfaces we use H and Na as simple adsorbates, representatives of covalent and ionic bonding on graphene [40], which are also of great practical importance. Atomic hydrogen is an important adsorbate both from the aspect of various (electro)catalytic reactions and of hydrogen storage.…”

Section: Introductionmentioning

confidence: 99%

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Altering the reactivity of pristine, N- and P-doped graphene by strain engineering: A DFT view on energy related aspects

Dobrota

Pašti

Mentus

et al. 2020

Applied Surface Science

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For carbon-based materials, in contrast to metal surfaces, the relationship between strain and reactivity is not yet established, even though there are literature reports on strained graphene. Knowledge of such relationships would be extremely beneficial for understanding the reactivity of graphene-based surfaces and finding optimisation strategies which would make these materials more suitable for targeted applications. Here we investigate the effects of compressive and tensile strain (up to ±5%) on the structure, electronic properties and the reactivity of pure, N-doped and P-doped graphene, using DFT calculations. We demonstrate the possibility of tuning the topology of the graphene surface by strain, as well as by the choice of the dopant atom. The reactivity of (doped) strained graphene is probed using H and Na as simple adsorbates of great practical importance. Strain can both enhance and weaken H and Na adsorption on (doped) graphene. In case of Na adsorption, a linear relationship is observed between the Na adsorption energy on P-doped graphene and the phosphorus charge. A linear relationship between the Na adsorption energy on flat graphene surfaces and strain is found.Based on the adsorption energies and electrical conductivity, potentially good candidates for hydrogen storage and sodium-ion battery electrodes are discussed.

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Section: Atomic Hydrogen Adsorptionsupporting

confidence: 89%

Section: Sodium Adsorptionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Altering the reactivity of pristine, N- and P-doped graphene by strain engineering: A DFT view on energy related aspects

Dobrota

Pašti

Mentus

et al. 2020

Applied Surface Science

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“…The 'graphene fever' has particularly influenced the world of electrochemical energy storage devices. Better understanding of graphene reactivity would be useful for such applications, where graphene and other carbon materials are key elements [70]. As mentioned before, in order to understand adsorption, it is important to consider electronic structure of both adsorbate and adsorbent.…”

Section: Chemisorption On Carbonaceous Materialsmentioning

confidence: 99%

“…The nature of graphene interaction with single atoms can be very divergent, depending on the element in question, and detailed data covering most of the Periodic Table of Elements can be found in ref. [70]. For example, sodium preferentially adsorbs on the hollow site, transferring its charge to C atoms consisting C6 hollow, in an ionic interaction.…”

Section: Chemisorption On Carbonaceous Materialsmentioning

confidence: 99%

Chemisorption as the essential step in electrochemical energy conversion - Review

Dobrota

Pašti

2020

J. Electrochem. Sci. Eng.

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<p class="PaperAbstract">Growing world population and energy demands have placed energy conversion and storage into the very centre of modern research. Electrochemical energy conversion systems including batteries, fuel cells, and supercapacitors, are widely considered as the next generation power sources. Even though they rely on different mechanisms of energy conversion and storage, fundamentally these are all electrochemical cells, operating through processes taking place at the solid/liquid interfaces, i.e. electrodes. Considering the interfacial nature of electrodes, it is clear that adsorption phenomena cannot be neglected when considering electrochemical systems. More than that, they are of crucial importance for electrochemical processes and represent an essential step in electrochemical energy conversion. In this contribution we give an overview of the phenomena underlying the operation of sustainable metal-ion batteries, fuel cells and supercapacitors, ranging from electrocatalytic reactions and pseudo-faradaic processes to purely adsorptive processes, emphasizing the types, roles and significance of chemisorption. We review experimental and theoretical methods which can provide information about chemisorption in the mentioned systems, stressing the importance of combining both approaches.</p>

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Reactivity Screening of Single Atoms on Modified Graphene Surface: From Formation and Scaling Relations to Catalytic Activity

Jovanović

Mentus

Skorodumova

et al. 2020

Adv Materials Inter

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Single atom catalysts (SACs) present the ultimate level of catalyst utilization, which puts them in the focus of current research. Using density functional theory calculations, model SACs consisting of nine metals (Ni, Cu, Ru, Rh, Pd, Ag, Ir, Pt, and Au) on four different supports (pristine graphene, N‐ and B‐doped graphene and graphene with single vacancy) are analyzed. Only graphene with a single vacancy enables the formation of SACs, which are stable in terms of aggregation and dissolution under electrochemical conditions. Reactivity of models SACs is probed using atomic (hydrogen and A = C, N, O, and S) and molecular adsorbates (AHx, x = 1, 2, 3, or 4, depending on A). Scaling relations between adsorption energies of A and AHx on model SACs are confirmed. However, the scaling is broken for CH3. There is also an evident scaling between adsorption energies of atomic and molecular adsorbates on metals SAs supported by pristine, N‐doped and B‐doped graphene, which originates from similar electronic structures of SAs on these supports. Using the obtained data, the authors analyze the hydrogen evolution on the model SACs. Only M@graphene vacancy systems (excluding Ag and Au) are stable under hydrogen evolution conditions in highly acidic solutions.

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Atomic adsorption on pristine graphene along the Periodic Table of Elements – From PBE to non-local functionals

Cited by 71 publications

References 35 publications

Altering the reactivity of pristine, N- and P-doped graphene by strain engineering: A DFT view on energy related aspects

Altering the reactivity of pristine, N- and P-doped graphene by strain engineering: A DFT view on energy related aspects

Chemisorption as the essential step in electrochemical energy conversion - Review

Reactivity Screening of Single Atoms on Modified Graphene Surface: From Formation and Scaling Relations to Catalytic Activity

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