Application of Pristine and Ni-Decorated B12p12 Nano-Clusters As Superior Media for Acetylene and Ethylene Adsorption: Dft Calculations

Application of Pristine and Ni-Decorated B12p12 Nano-Clusters As Superior Media for Acetylene and Ethylene Adsorption: Dft Calculations Publisher

Rad AS¹ ; Aghaei SM² ; Poralijan V¹ ; Peyravi M³ ; Mirzaei M⁴

Show Affiliations

1. Department of Chemical Engineering, Qaemshahr Branch, Islamic Azad University, Qaemshahr, Iran
2. Quantum Electronic Structures Technology Lab, Department of Electrical and Computer Engineering, Florida International University, Miami, 33174, FL, United States
3. Faculty of Chemical Engineering, Babol University of Technology, Babol, Iran
4. Bioinformatics Research Center, School of Pharmacy and Pharmaceutical Sciences, Isfahan University of Medical Sciences, Isfahan, Iran

Source: Computational and Theoretical Chemistry Published:2017

Abstract

In this study, density functional theory (DFT) method with B3LYP-D and MPW1PW91 functionals is carried out to explicate the adsorption properties of small unsaturated hydrocarbons (acetylene and ethylene molecules) on the surfaces of pristine and Ni-decorated B12P12 nano-clusters. More specifically, binding energies, natural bond orbital (NBO) charge transfer, dipole moment, frontier molecular orbitals, density of states (DOS), and global indices of activities are analyzed to deeply perceive the fluctuations of electronic and chemical properties of pure and Ni-decorated B12P12 nano-cage upon acetylene and ethylene adsorption. Our theoretical findings indicate that Ni atom can be adsorbed on the surface of B12P12 nano-cage in three distinct configurations (P1, P2, and P3), where P1 is found as the most stable geometry. Although the acetylene (ethylene) molecule is weakly physisorbed on the surface of pristine B12P12 nano-cage with adsorption energy of −34.1 (−30.7) kJ mole−1, a significant improvement in their adsorption energies is found by utilizing Ni-decorated B12P12 as the adsorbent. The highest adsorption energy for acetylene (ethylene) adsorption on Ni-decorated B12P12 is −270.6 (−232.0) kJ mole−1 in P2 (P3) geometry, suggesting that Ni decoration of B12P12 nano-cage enhances its capability toward acetylene and ethylene adsorption. It is also discovered the band gap of pristine B12P12 nano-cage decreases after complexation with Ni atom, and increases again upon adsorption of acetylene and ethylene molecules on its surface. In addition, the values of softness and electrophilicity for Ni-decorated B12P12 are higher than other structures. Our results suggest that Ni-decorated B12P12 nano-clusters show promise in acetylene and ethylene molecules adsorption. © 2017 Elsevier B.V.

Related Docs

1. Surface Interaction of H2o and H2s Onto Ca12o12 Nanocluster: Quantum-Chemical Analyses, Surface and Interface Analysis (2018)

2. Beryllium Oxide (Beo) Nanotube Provides Excellent Surface Towards Adenine Adsorption: A Dispersion-Corrected Dft Study in Gas and Water Phases, Current Applied Physics (2018)

3. Bn Nanoflake for Hazardous So2 Gas Capturing: Dft Study, Biointerface Research in Applied Chemistry (2022)

4. Nickel-Decorated B12p12 Nanoclusters As a Strong Adsorbent for So2 Adsorption: Quantum Chemical Calculations, Canadian Journal of Physics (2017)

Style	Citing Format
MLA	Rad AS, et al.. "Application of Pristine and Ni-Decorated B12p12 Nano-Clusters As Superior Media for Acetylene and Ethylene Adsorption: Dft Calculations." Computational and Theoretical Chemistry, vol. 1109, no. , 2017, pp. 1-9.
APA	Rad AS, Aghaei SM, Poralijan V, Peyravi M, Mirzaei M (2017). Application of Pristine and Ni-Decorated B12p12 Nano-Clusters As Superior Media for Acetylene and Ethylene Adsorption: Dft Calculations. Computational and Theoretical Chemistry, 1109(), 1-9.
Chicago	Rad AS, Aghaei SM, Poralijan V, Peyravi M, Mirzaei M. "Application of Pristine and Ni-Decorated B12p12 Nano-Clusters As Superior Media for Acetylene and Ethylene Adsorption: Dft Calculations." Computational and Theoretical Chemistry 1109, no. (2017): 1-9.
Harvard	Rad AS et al. (2017) 'Application of Pristine and Ni-Decorated B12p12 Nano-Clusters As Superior Media for Acetylene and Ethylene Adsorption: Dft Calculations', Computational and Theoretical Chemistry, 1109(), pp. 1-9.
Vancouver	Rad AS, Aghaei SM, Poralijan V, Peyravi M, Mirzaei M. Application of Pristine and Ni-Decorated B12p12 Nano-Clusters As Superior Media for Acetylene and Ethylene Adsorption: Dft Calculations. Computational and Theoretical Chemistry. 2017;1109():1-9.
BibTex	@article{ author = {Rad AS and Aghaei SM and Poralijan V and Peyravi M and Mirzaei M}, title = {Application of Pristine and Ni-Decorated B12p12 Nano-Clusters As Superior Media for Acetylene and Ethylene Adsorption: Dft Calculations}, journal = {Computational and Theoretical Chemistry}, volume = {1109}, number = {}, pages = {1-9}, year = {2017} }
RIS	TY - JOUR AU - Rad AS AU - Aghaei SM AU - Poralijan V AU - Peyravi M AU - Mirzaei M TI - Application of Pristine and Ni-Decorated B12p12 Nano-Clusters As Superior Media for Acetylene and Ethylene Adsorption: Dft Calculations JO - Computational and Theoretical Chemistry VL - 1109 IS - SP - 1 EP - 9 PY - 2017 ER -

Science Communicator Platform

Authors

Authors Affiliations

Abstract