Hydrogen adsorption of nitrogen-doped carbon nanotubes functionalized with 3d-block transition metals

Abstract

A systematic study of the most stable configurations, calculation of the corresponding binding and free energies of functionalized 3d transition metals (TMs) on (10,0) Single Walled Carbon Nanotube (SWCNT) doped with porphyrin-like nitrogen defects (4ND-CN x NT) using spin-polarized density functional theory (DFT) formalism with flavours of LDA and GGA exchange-correlation (XC) functionals has been made. A thorough analysis showed that the electronic and magnetic properties of SWCNT are dependent on the TMs absorbed wherein, the composite material TM/4ND-CN x NT can act as a medium for storing hydrogen at room temperature manifested through favourable adsorption energy.

Solubility of aminotriethylene glycol functionalized single wall carbon nanotubes: A density functional based tight binding molecular dynamics study

“…The system equilibrated for 0.5 ps then simulation follows for 3.0 to 5.0 ps enough to establish equilibrium. The resulting (10,0) CNT displayed is a suitable one‐dimensional model of the (n,0) nanostructure with n = 10 in accordance to models depicted in the past that is submerged here in water. From there the electronic and solubility properties calculated and the resulting information compared from the values found in literature .…”

Scandium and Titanium Containing Single-Walled Carbon Nanotubes for Hydrogen Storage: a Thermodynamic and First Principle Calculation

“…The calculated adsorption energies for n H 2 is summarized in Table S1 together with the other parameters for maximal n H 2 adsorption. The E ads in the Sc-4ND-CN x NT complex are larger than those in Sc + pure CNT complex27282930. Remarkably, it is also energetically favorable for the group to complex with additional hydrogen molecules as shown in Fig.…”

“…It can be noted though that the adsorption energies, E ads, are still within the right range for room temperature storage for both Sc a Ti. For the number of H 2 to be adsorbed on each metal atom, it is similar to that in Sc/Ti - pure CNT or other Sc/Ti-dispersed graphitic materials, such as graphene or nanoribbons (for example, five H 2 /Sc and four H 2 /Ti)272829303132. Based from previous discussions, Sc is the transition metal of choice in designing advance composite material for reversible hydrogen adsorption and desorption with promising system-weight efficiency evaluated at room temperature.…”

“…A linear regression model expressed in the form of E f (n) = 3.149n + 0.458 can fit the formation energy (E f ) vs. n porphyrin defects data with r 2 = 0.996. The physical and chemical structure of the synthesized highly nitrogen-enriched graphitic carbon was investigated experimentally by powder X-ray diffraction, scanning and transmission electron microscopy, selected area electron diffraction, energy dispersive spectroscopy, elemental analysis, Fourier transform infrared spectroscopy, X-ray photoemission spectroscopy, and electron energy loss spectroscopy and theoretically by using DFT formalisms 24 25 26 27 28 29 30 31 32 33 34 35 36 . The analysis confirmed that the product has a highly crystalline nitrogen-enriched graphitic structure with a carbon-to-nitrogen ratio of 1:1.12 corresponding to a maximum of n = 10 defects.…”

Electrochemical sensors based on functionalized carbon nanotubes modified with platinum nanoparticles for the detection of sulfide ions in aqueous media

“…The unique electrical, thermal, chemical, and mechanical properties of carbon nanotubes (CNTs) have made them intriguing candidates for the development of new electronic devices, chemical/electrochemical sensors and biosensors, transistors, hydrogen storage cells, supercapacitors, and lithium-ion batteries. [1][2][3][4][5] CNT-based electrodes are extremely promising for low concentration sensing applications due to their large surface area, high electrical conductivity, high strength, and exceptional electrocatalytic activity that account for the extraordinary capabilities of CNTs as high-performance electrochemical sensors. 6 Chemical vapor deposition (CVD) methods, including microwave plasma enhanced * For correspondence and thermal CVD, are the most extensively used processes for the synthesis of vertically aligned carbon nanotubes since they enable the production of larger quantities of more electrochemically reactive CNTs under easily controllable conditions and at lower costs as compared to other production techniques such as arc discharge and laser ablation.…”