A comparative theoretical study of CO oxidation reaction by O2 molecule over Al- or Si-decorated graphene oxide

Esrafili, Mehdi D.; Sharifi, Fahimeh; Nematollahi, Parisa

doi:10.1016/j.jmgm.2016.08.005

Cited by 9 publications

(1 citation statement)

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“…Thus, for example, porous graphene frameworks have been shown to provide a substantial enhancement of both H 2 and CO 2 adsorption capacity. The recent studies on CO 2 interactions with Al-decorated, Ca-decorated, Se-decorated, Pt-doped, Ni-, and Co-doped graphene have been reported [25,[30][31][32][33][34]. Thus, there are reasons to believe that such a method can enhance CO 2 adsorption, and decorated graphenes may be considered as candidates for CO 2 storage.…”

Section: Introductionmentioning

confidence: 99%

Theoretical Investigation of Carbon Dioxide Adsorption on Li+-Decorated Nanoflakes

2021

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Recently, the capture of carbon dioxide, the primary greenhouse gas, has attracted particular interest from researchers worldwide. In the present work, several theoretical methods have been used to study adsorption of CO2 molecules on Li+-decorated coronene (Li+@coronene). It has been established that Li+ can be strongly anchored on coronene, and then a physical adsorption of CO2 will occur in the vicinity of this cation. Moreover, such a decoration has substantially improved interaction energy (Eint) between CO2 molecules and the adsorbent. One to twelve CO2 molecules per one Li+ have been considered, and their Eint values are in the range from −5.55 to −16.87 kcal/mol. Symmetry-adapted perturbation theory (SAPT0) calculations have shown that, depending on the quantity of adsorbed CO2 molecules, different energy components act as the main reason for attraction. AIMD simulations allow estimating gravimetric densities (GD, wt.%) at various temperatures, and the maximal GDs have been calculated to be 9.3, 6.0, and 4.9% at T = 77, 300, and 400 K, respectively. Besides this, AIMD calculations validate stability of Li+@coronene complexes during simulation time at the maximum CO2 loading. Bader’s atoms-in-molecules (QTAIM) and independent gradient model (IGM) techniques have been implemented to unveil the features of interactions between CO2 and Li+@coronene. These methods have proved that there exists a non-covalent bonding between the cation center and CO2. We suppose that findings, derived in this theoretical work, may also benefit the design of novel nanosystems for gas storage and delivery.

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Section: Introductionmentioning

confidence: 99%

Theoretical Investigation of Carbon Dioxide Adsorption on Li+-Decorated Nanoflakes

2021

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Single Atom Catalysts on Carbon‐Based Materials

2018

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Metal particle size is an important parameter to consider when looking at supported catalyst performances. As for other properties, surface reactivity of metallic nanoparticles is thus highly size‐dependent. The smallest size that can be reached for this type of object is of course the isolated atom deposited on a support. The preparation of single‐atom catalysts (SAC) is not trivial, since to avoid clustering, the mean adsorption energy of the metal on the support should be higher than its cohesive energy. The choice of a support that allows a strongly interacting environment with the metal is therefore a key step in the preparation of such catalysts. The spectrum of carbon (nano)materials is very broad, and their structure as well as their surface chemistry, although sometime complex, can be tuned and exploited for the stabilization of SAC. This Review summarizes in a comprehensive manner experimental and computational studies aiming at: i) preparing SAC on carbon materials, ii) understanding the metal‐support interactions in SAC, and iii) studying how this relates to catalytic performances. The use of SAC follows well the needs dictated by society (energy and environment issues), and many studies have already been published in various fields, such as thermal catalysis, photocatalysis and electrocatalysis.

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