Theoretical Study on Adsorption and Doping of Pd Atom on Graphene

2014 ◽  
Vol 893 ◽  
pp. 15-18
Author(s):  
Liang Qiao ◽  
Xiao Ying Hu ◽  
Dong Mei Bi ◽  
Li Jun Zhao
Keyword(s):  
Density Functional Theory ◽  
Binding Energy ◽  
Density Of States ◽  
Strong Interaction ◽  
Density Functional ◽  
Theoretical Study ◽  
Charge Redistribution ◽  
Bridge Site ◽  
Mulliken Population ◽  
Functional Theory

The adsorption and doping of Pd atom on graphene have been investigated using density-functional theory. The structure, binding energy, Mulliken population, and density of states of Pd-graphene systems are calculated. For the adsorbed graphene, the bridge site is the most favorable adsorption site. The adsorbed and doped Pd atom can stay stably on graphene by donating their charges to graphene, resulting in the charge redistribution of graphene. After the Pd functionalization, the hybridization of states of Pd and C atoms can be observed, indicating strong interaction between them.

Study of Adsorption Properties of O2, CO2, NO2 and SO2 on Si-Doped Carbon Nanotube Using Density Functional Theory

2011 ◽  
Vol 110-116 ◽  
pp. 315-320
Author(s):  
M. R. Sonawane ◽  
B. J. Nagare
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Carbon Nanotube ◽  
Binding Energy ◽  
Density Of States ◽  
Density Functional ◽  
Population Analysis ◽  
Energy Charge ◽  
Basis Set ◽  
Functional Theory

We report reactivity of silicon doped single walled carbon nanotube (Si-CNT) towards the small atmospheric gas molecules O2, CO2, SO2and NO2using density functional theory based on the numerical basis set method. The reactivity of these molecules is explained on the basis of electronic properties such as binding energy, charge density, charge transfer and density of states. The large change in binding energy and formation of sigma (σ) bonds between silicon and oxygen atoms shows the strong chemisorption of the molecules on Si-CNT. Further, the density of states analysis clearly illustrate the reduction in the band gap and creation of extra state near the Fermi level, which acts as a catalytic center for adsorption of the molecules. The Mulliken population analysis indicates the charge transfer from Si-CNT to the molecules due to their more electronegativity.

Density Functional Theory Study of Lithium Atom Adsorbing in the Interior and Exterior of a Series of Carbon Nanotubes

2014 ◽  
Vol 1053 ◽  
pp. 150-156 ◽  
Author(s):  
Yan Hong Yuan ◽  
Jun Wei Yang
Keyword(s):  
Carbon Nanotubes ◽  
Density Functional Theory ◽  
Carbon Nanotube ◽  
Strong Interaction ◽  
Density Functional ◽  
Lithium Atom ◽  
Small Diameter ◽  
Density Functional Theory Study ◽  
Mulliken Population ◽  
Functional Theory

Density functional theory has been applied to study of adsorption of lithium atom in the interior and exterior of a series of carbon nanotubes. It is found that lithium atom can steadily adsorb in the interior and exterior of carbon nanotube. Lithium atom adsorbs at the center and near the sidewall for interior of carbon nanotube, but lithium atom only adsorbs near the sidewall for exterior of carbon nanotube. The interior of small diameter carbon nanotube is more favorable than larger ones for lithium atom adsorbing. This is because the lithium atom almost locates at the center of small diameter carbon nanotube, leading to strong interaction. Moreover, we also investigate the lithium atom of adsorption distance, Mulliken population and the system of the redistribution of electron density.

scholarly journals Doping of 3d Transition Metals o n Monolayer o f Graphene a nd Borophene

2022 ◽  
Vol 10 (5) ◽  
pp. 41-47
Author(s):  
Keshav Dev ◽  
◽  
Swasti Saxena ◽  
Ankit K Srivastava ◽  
B.S Bhadoria ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Binding Energy ◽  
Transition Metal ◽  
Density Of States ◽  
Density Functional ◽  
Dirac Cone ◽  
Functional Theory ◽  
Electron Doping ◽  
Atom Density ◽  
Valence Bands

We Study the doping of various metallic 3d transition metal (TM) atoms like iron (Fe), Cobalt (Co), Copper (Cu) and Nickel (Ni) on monolayer of the borophene and graphene. These 2D layers show energy dispersion and metalloid properties because its band gap is very less or near to zero. We explored borophene is semi-metallic with the titled Dirac cone and graphene is semi metallic whose conduction and valence bands meets at Dirac cone. We analyzed the adsorption of 3d transition metal (TM) on the 2D layers through density functional theory (DFT) based calculations. In this paper, we observed the most suitable and acceptable adsorption site for each adatom, and calculated the binding energy per atom, density of states and magnetic moment of resulting borophene and graphene-adatom system. Here, we find that Nickel (Ni) is perfect as electron doping and iron (Fe) is the most effective for magnetically doped borophene. In the case of graphene we find that Co is most suitable for magnetically doping and Cu is best for electron doping.

Theoretical study of electronic and tribological properties of h-BNC2/graphene, h-BNC2/h-BN and h-BNC2/h-BNC2bilayers

2015 ◽  
Vol 17 (19) ◽  
pp. 12908-12918 ◽  
Author(s):  
Narjes Ansari ◽  
Fariba Nazari ◽  
Francesc Illas
Keyword(s):  
Density Functional Theory ◽  
Binding Energy ◽  
Tribological Properties ◽  
Density Functional ◽  
Theoretical Study ◽  
Energy Landscape ◽  
Interlayer Spacing ◽  
Functional Theory

Density functional theory methods are used to investigate the interlayer sliding energy landscape, binding energy and interlayer spacing between h-BNC2/graphene (I), h-BNC2/h-BN (II) and h-BNC2/h-BNC2(III) bilayer structures.

scholarly journals Theoretical Study of Oxygen Atom Adsorption on A Polycyclic Aromatic Hydrocarbon Using Density-Functional Theory

2021 ◽  
Vol 21 (5) ◽  
pp. 1072
Author(s):  
Mokhammad Fajar Pradipta ◽  
Harno Dwi Pranowo ◽  
Viny Alfiyah ◽  
Aulia Sukma Hutama
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Theoretical Study ◽  
Singlet State ◽  
Energy Profile ◽  
Bridge Site ◽  
Functional Theory ◽  
Energy Profiles ◽  
Polycyclic Aromatic ◽  
Plausible Mechanism

Potential energy curves (PECs) and energy profiles of atomic O attack on coronene as a model for graphene/graphitic surface and interstellar reaction surface have been computed at the unrestricted B3LYP/cc-pVDZ level of theory to elaborate on atomic O attack mechanism and chemisorption on coronene. The PECs were generated by scanning the O atom distance to the closest carbon atom on "top" and "bridge" positions in the coronene, while fully relaxed geometries in the triplet state were investigated to gain the energy profile. We found that the most favorable geometry as the final product was the chemically bound O on the "bridge" site in the singlet state with an interaction energy of –29.2 kcal/mol. We recommended a plausible mechanism of atomic O attack and chemisorption reaction on coronene or generally graphitic surface starting from the non-interacting O atom and coronene systems into the chemically bound O atom on coronene.

A DFT study of spherands containing five anisyl groups — Highly preorganized to bind the alkali metal

2006 ◽  
Vol 84 (8) ◽  
pp. 1045-1049 ◽  
Author(s):  
Shabaan AK Elroby ◽  
Kyu Hwan Lee ◽  
Seung Joo Cho ◽  
Alan Hinchliffe
Keyword(s):  
Density Functional Theory ◽  
Binding Energy ◽  
Density Functional ◽  
Ionic Radius ◽  
Binding Energies ◽  
Cavity Size ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray ◽  
Good Agreement

Although anisyl units are basically poor ligands for metal ions, the rigid placements of their oxygens during synthesis rather than during complexation are undoubtedly responsible for the enhanced binding and selectivity of the spherand. We used standard B3LYP/6-31G** (5d) density functional theory (DFT) to investigate the complexation between spherands containing five anisyl groups, with CH2–O–CH2 (2) and CH2–S–CH2 (3) units in an 18-membered macrocyclic ring, and the cationic guests (Li+, Na+, and K+). Our geometric structure results for spherands 1, 2, and 3 are in good agreement with the previously reported X-ray diffraction data. The absolute values of the binding energy of all the spherands are inversely proportional to the ionic radius of the guests. The results, taken as a whole, show that replacement of one anisyl group by CH2–O–CH2 (2) and CH2–S–CH2 (3) makes the cavity bigger and less preorganized. In addition, both the binding and specificity decrease for small ions. The spherands 2 and 3 appear beautifully preorganized to bind all guests, so it is not surprising that their binding energies are close to the parent spherand 1. Interestingly, there is a clear linear relation between the radius of the cavity and the binding energy (R2 = 0.999).Key words: spherands, preorganization, density functional theory, binding energy, cavity size.

A theoretical study on solvatofluorochromic asymmetric thiazolothiazole (TTz) dyes using dielectric-dependent density functional theory

2021 ◽  
Vol 23 (37) ◽  
pp. 21078-21086
Author(s):  
Tomomi Shimazaki ◽  
Masanori Tachikawa
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Theoretical Study ◽  
Dye Molecules ◽  
Excitation Energies ◽  
Functional Theory ◽  
Dependent Density

In this work, the excitation energies of asymmetric thiazolothizaole (TTz) dye molecules have been theoretically studied using dielectric-dependent density functional theory (DFT).

Na2M2(SO4)3 (M = Fe, Mn, Co and Ni): towards high-voltage sodium battery applications

2016 ◽  
Vol 18 (14) ◽  
pp. 9658-9665 ◽  
Author(s):  
Rafael B. Araujo ◽  
Sudip Chakraborty ◽  
Prabeer Barpanda ◽  
Rajeev Ahuja
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Charge Transfer ◽  
Redox Potential ◽  
Density Of States ◽  
High Voltage ◽  
Density Functional ◽  
Structure Evolution ◽  
Sodium Ions ◽  
Functional Theory

We have employed density functional theory to systematically investigate the crystal structure evolution, density of states and charge transfer with sodium ions insertion, and the corresponding average redox potential, for Na2M2(SO4)3 (M = Fe, Mn, Co and Ni).

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