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

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.

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

Applied Mechanics and Materials ◽

10.4028/www.scientific.net/amm.110-116.315 ◽

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.

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Binding Energy of Transition-Metal Complexes with Large π-Conjugate Systems. Density Functional Theory vs Post-Hartree−Fock Methods

The Journal of Physical Chemistry A ◽

10.1021/jp0708648 ◽

2007 ◽

Vol 111 (30) ◽

pp. 7124-7132 ◽

Cited By ~ 33

Author(s):

Atsushi Ikeda ◽

Yoshihide Nakao ◽

Hirofumi Sato ◽

Shigeyoshi Sakaki

Keyword(s):

Density Functional Theory ◽

Binding Energy ◽

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Density Functional ◽

Functional Theory ◽

Hartree Fock

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Theoretical Study on Adsorption and Doping of Pd Atom on Graphene

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.893.15 ◽

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.

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Theoretical Study of Transition Metal Dichalcogenides Compound TiS2 and Their Intercalated Compound CrTiS2 Using Density Functional Theory

Armenian Journal of Physics ◽

10.52853/18291171-2021.14.1-37 ◽

2021 ◽

pp. 37-48

Author(s):

Vandana B. Parmar ◽

A. M. Vora,

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Band Structure ◽

Density Of States ◽

Energy Band ◽

Density Functional ◽

Transition Metal Dichalcogenides ◽

Energy Band Structure ◽

Functional Theory ◽

Metal Dichalcogenides

The Density Functional Theory (DFT) based computational study is carried out for the transition metal dichalcogenides (TMDCs) compound TiS2 and their intercalated 3d transition metal compound CrTiS2. It is carried through Generalized Gradient Approximation (GGA) through Quantum ESPRESSO environment employing Perdew-Burke-Ernzerhof (PBE) exchange and correlation effect with an ultra-soft pseudopotential. In the present work, the structural optimization and electronic properties like energy band structure, density of states (DOS), partial or projected density of states (PDOS), total density of states (TDOS), Fermi surfaces and charge density are reported. The effect of charge transfer from guest 3d transition metal Cr-atom to self-intercalated compound TiS2 has been observed. While, the energy band structure of CrTiS2 compound is computed in the non-magnetic state. From the energy band structure of said materials, we conclude that the TiS2 compound has an indirect narrow band gap though the CrTiS2 compound has an overlapped band structure. The TiS2 shows a semiconductor or semi-metallic nature while doped compound with guest Cr-atom has a metallic material..

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Ordered boron phosphorus codoped graphene realizing widely tunable quasi Dirac-cone gap

Journal of Materials Chemistry C ◽

10.1039/d0tc04998k ◽

2021 ◽

Vol 9 (12) ◽

pp. 4316-4321

Author(s):

L.-B. Meng ◽

S. Ni ◽

Z. M. Zhang ◽

S. K. He ◽

W. M. Zhou

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculation ◽

Dirac Cone ◽

Functional Theory ◽

Theory Calculation

Density functional theory calculation predicts a novel ordered boron phosphorus codoped graphene realizing a widely tunable Dirac-cone gap.

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Density functional theory studies of transition metal doped Ti3N2 MXene monolayer

Computational Materials Science ◽

10.1016/j.commatsci.2021.110613 ◽

2021 ◽

Vol 197 ◽

pp. 110613

Author(s):

Ijeoma Cynthia Onyia ◽

Stella Ogochukwu Ezeonu ◽

Dmitri Bessarabov ◽

Kingsley Onyebuchi Obodo

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Density Functional ◽

Functional Theory ◽

Metal Doped

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

Canadian Journal of Chemistry ◽

10.1139/v06-130 ◽

2006 ◽

Vol 84 (8) ◽

pp. 1045-1049 ◽

Cited By ~ 4

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.

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Probing the activity of transition metal M and heteroatom N4 co-doped in vacancy fullerene (M–N4–C64, M = Fe, Co, and Ni) towards the oxygen reduction reaction by density functional theory

RSC Advances ◽

10.1039/d0ra08652e ◽

2021 ◽

Vol 11 (5) ◽

pp. 3174-3182

Author(s):

Siwei Yang ◽

Chaoyu Zhao ◽

Ruxin Qu ◽

Yaxuan Cheng ◽

Huiling Liu ◽

...

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Oxygen Reduction Reaction ◽

Oxygen Reduction ◽

Density Functional ◽

Reduction Reaction ◽

Functional Theory ◽

Co Doped

In this study, a novel type oxygen reduction reaction (ORR) electrocatalyst is explored using density functional theory (DFT); the catalyst consists of transition metal M and heteroatom N4 co-doped in vacancy fullerene (M–N4–C64, M = Fe, Co, and Ni).

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