A large gap opening of graphene induced by the adsorption of CO on the Al-doped site

Peyghan, Ali Ahmadi; Noei, Maziar; Tabar, Mohammad Bigdeli

doi:10.1007/s00894-013-1832-x

Cited by 83 publications

(13 citation statements)

References 28 publications

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“…As shown by the calculated DOS and the energy gaps (E g ) between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) in Table 1, the pure sheet is found to be a semi-metallic material with the E g of 0.25 eV, in agreement with Peyghan et al [29] work. Weak interaction is evident in the DOS structure, which shows little change after the adsorption.…”

Section: Resultssupporting

confidence: 89%

First-principle study of methanol adsorption on Ni (Pd)-decorated graphene

Peyghan

Moradi

2014

J IRAN CHEM SOC

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have been investigated extensively. CNTs have recently emerged as a promising substitute for materials of different properties and they have various applications in hydrogen storages, gas sensors, textiles, and many more [2][3][4][5]. In addition CNTs, graphene has attracted increasing scientific and technological interests because of its special electronic and mechanical features [6,7]. In graphene research, molecular interaction (e.g., of NO 2 , NH 3 , and so forth) with the graphene surface is a subfield of considerable interest because of potential applications such as chemical sensors, gas storages, and electronic devices [8,9]. The reactivity of these nanotubes is often adjusted by doping or decoration with other elements. It is important to understand and be able to quantify the modification of the surface properties by the addition of such elements. In recent years, metal dispersed carbon nanostructures have been approved to be efficient for gas storage because of their light weight, diversity in structures, large surface area, and interesting hydrogen adsorption properties [10][11][12][13]. Most of the results suggest that the adsorption energy of the gas molecule on decorated carbon-based systems increases compared with their pristine ones.Within the last years, there has been an increased interest in direct methanol fuel cells (DMFCs) as they are a promising power source for micro and portable applications, since methanol is a liquid at room temperature, has high energy density, is easy to handle, and easy to store and distribute. However, a number of issues need to be solved before DMFC can be commercially viable. These include the slow anode kinetics arising from a multi-step fuel oxidation process at the anode which results in higher anodic over potentials, and the fuel crossover from anode to cathode. The crossover not only lowers the fuel utilization, but also degrades the cathode performance and generates extra heat. Therefore, optimizing the design and the Abstract Ab initio first-principle calculations, including dispersion correction, were carried out to investigate Ni (Pd)-decorated graphene for its application as methanol storage materials. Structural optimization showed that the CH 3 OH molecule is physisorbed on the pristine sheet via van der Waals forces with the adsorption energy of −11.7 kcal/mol. It was found that unlike the pristine graphene, metal-decorated sheet can effectively interact with the CH 3 OH molecule, so that single Ni and Pd atoms prefer to bind strongly on the top of the bridge site of graphene, and each metal atom bound on the sheet may adsorb up to four CH 3 OHs. Furthermore, no bond dissociation was observed for the adsorption of CH 3 OH on Ni (Pd)-decorated graphene, which means that decorated sheet can act as a storage device for methanol safety storage. The results also indicated that decoration of the Ni and Pd atoms on the surface of graphene induces some changes in the electronic properties of the sheet and its E g remained unchanged after the adsorption of CH...

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Section: Resultssupporting

confidence: 89%

First-principle study of methanol adsorption on Ni (Pd)-decorated graphene

Peyghan

Moradi

2014

J IRAN CHEM SOC

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“…In addition, other DFT studies have shown the ability of Al and Fedoped graphene for adsorption of several classes of pollutants such as p-nitrophenol [21], dioxane [22], acetyl halides [23], formaldehyde [24], transition metals [25], and small gas molecules (such as HCN, CO, SO 2 , N 2 O, etc) [26][27][28][29], among others; the doping of other nanostructures as C 3 N nanosheets has proven also to increase the adsorption strength of analites [30]. Note that the dopants in graphene are capable to decrease the structural work associated with the activation energies [31,32]; in addition, Al and Fe atoms improve the binding of the substrate with lone-pair containing adsorbates because they behave as Lewis acids, and these dopants show a low-cost and benign behavior with the environment [28].…”

Section: Introductionmentioning

confidence: 99%

Aluminum and iron doped graphene for adsorption of methylated arsenic pollutants

Cortés‐Arriagada

Toro–Labbé

2016

Applied Surface Science

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“…Graphene, one-dimensional layer of carbon with sp 2 hybridization, is in the center of attention for gas sensing due to its high electronic mobility, and unique thermal, mechanical, electrical, optical, and chemical properties [21][22][23][24][25][26]. It has been found that the pristine graphene is not suitable for HCOH detection, and previous studies made an effort to overcome this problem by functionalization of graphene with polymers, metals, or other modifiers to generate dangling bonds on the surface [27,28].…”

Section: Introductionmentioning

confidence: 99%