A Simulation of Hydrogen Adsorption/Desorption in Metal-Functionalized BN Nanotube

A Simulation of Hydrogen Adsorption/Desorption in Metal-Functionalized BN Nanotube

Ti-decorated (10,0) single-walled BN nanotubes (BNNTs) with B–N defects was fully examined by density functional theory (DFT) and molecular dynamics (MD) simulation. According to DFT formalisms, the Ti atom does not form any clusters and protrudes to the external surface of the BNNT. The calculation...

Saved in:

書目詳細資料
主要作者:	Mananghaya, Michael Rivera
格式:	text
出版:	Archīum Ateneo 2019
主題:	Adsorption Density functional theory Hydrogen storage Ti-decorated BN nanotube Physics
在線閱讀:	https://archium.ateneo.edu/physics-faculty-pubs/92 https://www.sciencedirect.com/science/article/abs/pii/S0254058419309769?via%3Dihub
標簽:	添加標簽沒有標簽, 成為第一個標記此記錄!

相似書籍

Hydrogen Saturation Limit of Ti-Doped BN Nanotube With B-N Defects: An Insight From DFT Calculations
由: Mananghaya, Michael Rivera
出版: (2018)

Hydrogen Adsorption of Ti-Decorated Boron Nitride Nanotube: A Density Functional Based Tight Binding Molecular Dynamics Study
由: Mananghaya, Michael Rivera, et al.
出版: (2018)

Hydrogen adsorption of Ti-decorated boron nitride nanotube: A density functional based tight binding molecular dynamics study
由: Mananghaya, Michael Rivera, et al.
出版: (2018)

Hydrogen adsorption on calcium-decorated planar aluminene using density functional theory
由: Bayasen, D. S., et al.
出版: (2020)

Scandium and titanium containing single-walled carbon nanotubes for hydrogen storage: A thermodynamic and first principle calculation
由: Mananghaya, Michael, et al.
出版: (2016)

Theoretical study of hydrogen adsorption on armchair (5,5) single walled carbon nanotubes
由: Kwanchanok Donsamer
出版: (2012)

Theoretical study of hydrogen adsorption on armchair (5,5) single walled carbon nanotubes
由: Kwanchanok Donsamer
出版: (2008)

Adsorption of CO and Desorption of CO2 Interacting With Pt (111) Surface: A Combined Density Functional Theory and Kinetic Monte Carlo Simulation
由: Mananghaya, Michael Rivera
出版: (2020)

Hydrogen adsorption of novel N-doped carbon nanotubes functionalized with scandium
由: Mananghaya, Michael
出版: (2015)

Hydrogen adsorption on boron nitride nanotubes functionalized with transition metals
由: Mananghaya, Michael, et al.
出版: (2016)

Nitrogen substitution and vacancy mediated scandium metal adsorption on carbon nanotubes
由: Mananghaya, Michael Rivera, et al.
出版: (2017)

First principles investigation on the nitrogen-doped planar aluminene for hydrogen storage application
由: Pedrosa, Gian Ross, et al.
出版: (2020)

Density functional theory investigation on hydrogen adsorption on buckled aluminene
由: Villagracia, Al Rey C., et al.
出版: (2020)

First-principles study of adsorption of methyl, coadsorption of methyl and hydrogen, and methane dissociation on Ni(1 0 0)
由: Lai, W., et al.
出版: (2014)

Hydrogen peroxide adsorption on Fe-filled single-walled carbon nanotubes: A theoretical study
由: Moreno, Joaquin Lorenzo Valmoria, et al.
出版: (2009)

Hydrogen adsorption of nitrogen-doped carbon nanotubes functionalized with 3d-block transition metals
由: Mananghaya, Michael R.
出版: (2015)

Stability and electronic properties of the adsorption of molecular hydrogen on metal-containing single-walled carbon nanotubes
由: Mananghaya, Michael
出版: (2015)

First principle investigation of atomic hydrogen adsorption on Pd-doped MgB2
由: Abanador, Paul M., et al.
出版: (2013)

Ab initio studies of hydrogen and oxygen chemisorptions on the cubic BN(1 1 1) surface
由: Yang, S.W., et al.
出版: (2014)

Hydrogen storage in porous materials through cryo-adsorption
由: Ng, Mai Sheng
出版: (2025)

Theoretical investigation on single-wall carbon nanotubes doped with nitrogen, pyridine-like nitrogen defects, and transition metal atoms
由: Mananghaya, Michael, et al.
出版: (2012)

Electronic structure of two-dimensional In and Bi metal on BN nanosheets
由: Bo, Maolin, et al.
出版: (2021)

Sticking and desorption of atomic hydrogen on the armchair edges of bilayer graphene
由: Natividad, Michelle T., et al.
出版: (2016)

Solubility of aminotriethylene glycol functionalized single wall carbon nanotubes: A density functional based tight binding molecular dynamics study
由: Mananghaya, Michael R., et al.
出版: (2019)

Carbon nanotubes - Modification and application
由: LIM SAN HUA
出版: (2010)

Architecture, energetic, and electronic proterties of carbon nanotubes for electronic applications
由: Anurak Udomvech
出版: (2023)

Density functional calculations for H2 adsorption on Fe(OH) 3 by considering molecular orientation
由: Muhida, Rifki, et al.
出版: (2005)

Probing the surface structure via the adsorbed hydrogen atoms – The case of Cu(4 1 0)
由: Gueriba, Jessiel Siaron, et al.
出版: (2020)

Hydrogen absorption and desorption in Mg-Na-N-H system
由: Xiong, Z., et al.
出版: (2014)

Modeling of single-walled carbon nanotubes functionalized with carboxylic and amide groups towards its solubilization in water
由: Mananghaya, Michael
出版: (2015)

Alignment of absorption resonances of single-walled carbon nanotubes and graphene nanoribbons
由: Payod, Renebeth B.
出版: (2020)

Amino acid adsorption effects on nanotube electronics
由: Roman, Tanglaw, et al.
出版: (2006)

Ab initio study of cyclohexane dehydrogenation with a transition metal (Pt, Pd, Ni and Cu) atom
由: Tsuda, Muneyuki, et al.
出版: (2004)

Open space for the physisorption of H2: Cointercalation of graphite with Li, Ti metal atoms and ethylene molecules
由: Chu, S., et al.
出版: (2014)

Ab initio investigation of hydrogen atom adsorption and absorption on Pd(110) surface
由: Padama, Allan Abraham B., et al.
出版: (2012)

Nitrogen Substitution and Vacancy Mediated Scandium Metal Adsorption on Carbon Nanotubes
由: Mananghaya, Michael Rivera, et al.
出版: (2017)

Amino acid adsorption on single-walled carbon nanotubes
由: Roman, T., et al.
出版: (2006)

Hydrogen-induced lattice relaxation effects on the absorption and desorption of H on a Li(11) surface
由: Arboleda, Nelson B., Jr., et al.
出版: (2005)

Theoretical investigation on the solubilization in water of functionalized single-wall carbon nanotubes
由: Mananghaya, Michael, et al.
出版: (2012)

Adsorption of hydrogen in scandium/titanium decorated nitrogen doped carbon nanotube
由: Mananghaya, Michael, et al.
出版: (2016)