Related Experiment Video
Updated: Jun 20, 2026

Synthesis of Metal Nanoparticles Supported on Carbon Nanotube with Doped Co and N Atoms and its Catalytic Applications in Hydrogen Production
Published on: December 6, 2021
Computational characterization of hexagonally ordered carbon nanopipes CMK-5 and structural optimization for H2
Xuan Peng1, Dapeng Cao, Wenchuan Wang
1College of Information Science and Technology, Key Lab of Nanomatierials, Ministry of Education, Beijing University of Chemical Technology, Beijing, People's Republic of China. pengxuan@mail.buct.edu.cn
Abstract:
We performed grand canonical Monte Carlo (GCMC) simulations to characterize the hexagonally ordered carbon nanopipes CMK-5 and further investigated the adsorptive properties of this material for H2. The geometrical model from Solovyov et al. was used to characterize the hexagonal structure of the CMK-5 adsorbent. The interactions between a fluid molecule inside and outside the nanopipe and a single layer were calculated by the potential models proposed by Tjatjopoulos et al. and Gordon et al. When the calculated results were fitted to the experimental isotherm of N2 adsorption at 77 K, the structural parameters of the CMK-5-S material were obtained. To improve H2 adsorption, we also optimized the structural parameters of CMK-5 material. The maximum excess gravimetric and volumetric uptakes of H2 in the CMK-5 material with the optimized structural parameters at T=77 K are 5.8 wt % and 41.27 kg/m3, which suggest that the CMK-5 material with an optimized structure is a promising adsorbent for gas adsorption.
Related Concept Videos
Chair Conformation of Cyclohexane
The hydrogen atoms linked to carbons are arranged in two different axial and equatorial orientations to achieve this staggered...
Conformations of Cyclohexane
The chair form is the most stable and derives its name from its resemblance to the “easy chair.” In the chair conformation, two carbon atoms are arranged out-of-plane — one above and one below, minimizing the torsional strain. In the chair form, the bond angle is very close to the ideal tetrahedral value,...
Metallic Solids
All metallic solids exhibit high thermal and electrical conductivity, metallic luster, and malleability. Many...
Carbon Skeletons
Hybridization of Atomic Orbitals I
Radicals: Electronic Structure and Geometry
Accordingly, the structure of a trivalent radical lies between the geometries of carbocations and carbanions. An sp2-hybridized carbocation is trigonal planar, while an sp3-hybridized carbanion is trigonal pyramidal. Here, the difference in geometry is...

