A theoretical study of gas adsorption on silicene nanoribbons and its application in a highly sensitive molecule sensor

Applied Surface Science

Monshi

Torres

et al. 2018

Self Cite

239

The adsorption behavior of toxic gas molecules (NO, CO, NO 2 , and NH 3 ) on graphene-like BC 3 are investigated using first-principle density functional theory (DFT). The most stable adsorption configurations, adsorption energies, binding distances, charge transfers, electronic band structures, and the conductance modulations are calculated to deeply understand the impacts of the molecules above on the electronic and transport properties of the BC 3 monolayer. The graphene-like BC 3 monolayer is a semiconductor with a band gap of 0.733 eV. The semi-metal graphene has a low sensitivity to the abovementioned molecules. However, it is discovered that all the above gas molecules are chemically adsorbed on the BC 3 sheet with the adsorption energies less than −1 eV. The NO 2 gas molecule is totally dissociated into NO and O species through the adsorption process, while the other gas molecules retain their molecular forms. The amounts of charge transfer upon adsorption of CO and NH 3 gas molecules on BC 3 are found to be small. Hence, the band gap changes in BC 3 as a result of interactions with CO and NH 3 are only 4.63% and 16.7%, indicating that the BC 3 -based sensor has a low and moderate sensitivity to CO and NH 3 , respectively. Contrariwise, upon adsorption of NO or NO 2 on BC 3 , a significant charge is transferred from the molecules to the BC 3 sheet, causing a semiconductor-metal transition. It is found that the BC 3 -based sensor has high potential for NO detection due to the significant conductance changes, moderate adsorption energy, and short recovery time. More excitingly, the BC 3 is a likely catalyst for dissociation of the NO 2 gas molecule. Our findings divulge promising potential of the graphene-like BC 3 as a highly sensitive molecular sensor for NO and NH 3 detection and a catalyst for NO 2 dissociation.

Section: Introductionmentioning

confidence: 99%

DFT study of adsorption behavior of NO, CO, NO2, and NH3 molecules on graphene-like BC3: A search for highly sensitive molecular sensor

Applied Surface Science

Monshi

Torres

et al. 2018

Self Cite

239

“…There have been myriad theoretical and experimental studies on adsorption of H 2 S on metal surfaces, 7,8 transition metal oxides, 9 mixed oxides, 10 zeolites, 11 polymers, 12 carbonaceous materials, [13][14][15] and silicon-based materials. [16][17][18] Since the discovery of fullerene in 1985, the search for heteroatomic spherical fullerene-like structures based on noncarbon inorganic materials has been a hot topic. 19 Strout et al found that among all (XY) n fullerene-like nanocages, X 12 Y 12 cages are the most stable ones.…”

Section: Funding Information Iran Nanotechnology Initiative Councilmentioning

confidence: 99%

“…Thereupon, the adsorption of H 2 S on activated surfaces as an initial condition for sulfurization is of great importance. There have been myriad theoretical and experimental studies on adsorption of H 2 S on metal surfaces, transition metal oxides, mixed oxides, zeolites, polymers, carbonaceous materials, and silicon‐based materials …”

Section: Introductionmentioning

confidence: 99%

Surface interaction of H₂O and H₂S onto Ca₁₂O₁₂ nanocluster: Quantum‐chemical analyses

Rad

Surface & Interface Analysis

Pazoki

et al. 2018

To find the selectivity of H2S, we explicate the adsorption properties of water (H2O) and hydrogen sulfide (H2S) molecules on the external surfaces of free Ca12O12 nanocages using the density functional theory method. More specifically, binding energies, natural bond orbital charge transfer, dipole moment, molecular electrostatic potential, frontier molecular orbitals, density of states, and global indices of activities are calculated to deeply understand the impacts of the aforementioned molecules on the electronic and chemical properties of Ca12O12 nanocages. Our theoretical findings indicate that although H2O seems to be adsorbed in molecular form, the H2S molecule is fully dissociated during the adsorption process because of the weak bond between sulfur and hydrogen atoms of the molecule. Interestingly, the highest occupied molecular orbital–lowest unoccupied molecular orbital energy gap of the nanocage is decreased by 1.87 eV upon H2S adsorption, indicating that the electrical conductivity of the nanocage is strongly increased by the dissociation process. In addition, the values of softness and electrophilicity for the H2S‐Ca12O12 complex are higher than those for the free nanocage. Our results suggest that Ca12O12 nanoclusters show promise in the adsorption/dissociation of H2S molecules, which can be used further for designing its selective sensor.

“…Low-dimensional nanomaterials have shown great capabilities in single-molecule detection. Two-dimensional nanomaterials like graphene, [22][23][24][25][26][27][28] silicene, [29,30] germanene, [31,32] hexagonal boron nitride, [33] MoS 2 [28,34,35] and WS 2 , [28,36] one-dimensional nanomaterials such as carbon nanotubes (CNTs), [22,[37][38][39][40] boron nitride nanotubes [41] and silicene nanoribbons, [42,43] and zero-dimensional nanomaterials such as fullerene-like X 12 Y 12 nanocages [44][45][46][47][48][49] have been extensively explored as sensor materials for the sensing of various molecules. Ramraj et al studied the interactions between nucleic acid bases with graphene and CNTs through quantum chemical methods.…”

Section: Introductionmentioning

confidence: 99%

Application of chromium‐doped fullerene as a carrier for thymine and uracil nucleotides: Comprehensive density functional theory calculations

Rad

Aali

et al. 2017

Applied Organom Chemis

The interactions of the nucleobases thymine (C5H6N2O2) and uracil (C4H4N2O2) with Cr‐doped C20 fullerene (C19Cr) are investigated by performing density functional theory calculations. The adsorption of these nucleobases on C19Cr leads to two distinct geometries (P1 and P2) differing in the orientation of the nucleobases. The interaction of the nucleobases with the C19Cr nanocluster is highly exothermic, revealing that they are chemically adsorbed on C19Cr. The results show that the binding energy of the thymine–C19Cr complex is slightly higher than that of the uracil–C19Cr complex. In addition, the P2 geometry is more stable compared to P1 due to the higher binding energy in the former configuration. However, based on the results of natural bond orbital and frontier molecular orbitals analyses, the C19Cr nanocage has higher reactivity with the nucleobases in P1 geometry in comparison with P2 due to the larger charge transfer and orbital hybridization in the former geometry. Moreover, the band gap of the C19Cr nanocage decreases after interaction with the nucleobases, and interestingly the impact is more pronounced for P1 geometry, confirming the higher sensitivity of C19Cr to the nucleobases in P1 geometry. Our findings reveal the promising potential of C19Cr as an organometallic carrier for nucleobases thymine and uracil.