Theoretical Study of Hydrogen Adsorption on Ru-Decorated (8,0) Single-Walled Carbon Nanotube

Abstract

Hydrogen adsorption on Ru-decorated (8,0) zigzag single-walled carbon nanotube (SWCNT) was studied using density functional theory (DFT). Several decoration sites on the CNT surface were investigated before atomic or molecular hydrogen adsorption. The most stable location for a single Ru atom is above the hollow site, with an adsorption energy of E ads (Ru) = −2.133 eV. Ru decoration increases hydrogen adsorption energy nearly 46% compared to pristine CNT. When a hydrogen molecule is considered on Ru/SWCNT its adsorption is dissociative with an E ads (H 2 ) = −0.697 eV. The Ru-decorated SWCNT systems exhibit magnetic properties. Density of states (DOS) and overlap population density of states (OPDOS) were computed in order to study the evolution of the chemical bonding. C−C bonds interact with Ru and are weakened after adsorption. Strong Ru−H bonds are formed during hydrogen adsorption process at expenses of C−Ru bonds. The mains interactions include the Ru 5p z and 4d z 2 and C 2p z bands.

Pt-, Rh-, Ru-, and Cu-Single-Wall Carbon Nanotubes Are Exceptional Candidates for Design of Anti-Viral Surfaces: A Theoretical Study

“…The adsorption energy for Pt, Pd, Ni, Cu, Rh, and Ru on SWCNT were calculated to be −2.57, −1.53, −2.02, −0.75, −2.63, and −2.96 eV, respectively, in good agreement with literature data [ 64 , 68 , 74 , 79 , 80 , 81 , 82 , 83 , 84 ]. The interactions between the Pt, Pd, Ni, Cu, Rh, and Ru atoms and SWCNT produced a charge transfer of 0.159, 0.125, 0.502, 0.426, 0.312, and 0.376 e from the metals to the nanotube, respectively.…”

Non-covalent functionalization of single walled carbon nanotubes with Fe-/Co-porphyrin and Co-phthalocyanine for field-effect transistor applications

“…The diameter of SWNT (8,0) equals 8a/π = 0.63 nm (a = 0.249 nm = the module of the unit vectors of the graphene lattice) such that it is a reasonable compromise between computation costs and a realistic size. Moreover SWNT (8,0) has been widely studied and the theoretical calculation results can be found in the literature [35][36][37][38][39]. For the optimized geometry of the SWNT (8,0), the PBE0 calculated band gap is 1.55 eV.…”

Understanding the Catalytic Activity of the Preferred Nitrogen Configuration on the Carbon Nanotube Surface and Its Implications for Li–O2 Batteries

“…A cutoff energy of 400 eV was selected for geometry optimization. The Γ-centered Monkhorst−Pack scheme of (8,0) CNTs was set at 1 × 1 × 3 k-point mesh, which is consistent with the methods used by Zhou et al 39 and Verdinelli et al 40 The effect of van der Waals (vdW) on the total energy of NCNTs proved to be non-negligible (Figure S1 in the Supporting Information). The DFT-D2 method of Grimme was included for vdW correction to reduce energy deviation.…”

“…As such, the computation on CNTs can be carried out with reference to the methods adopted in graphene. In addition, the theoretical research of CNT in other fields, such as CNT catalytic ammonia decomposition, CNT hydrogen storage performance (adsorption of PdH 2 and Pd 2 H 2 ), , and equivalent temperature confinement effect of CNTs also provides a foundation for the research of microlevel electrochemical performance of CNT-based materials.…”