New Two-Dimensional Materials Obtained by Functionalization of Boron Graphdiyne Layers with Nickel DOI Creative Commons
E. D. German, M. J. López, J. A. Alonso

et al.

Nanomaterials, Journal Year: 2024, Volume and Issue: 14(21), P. 1706 - 1706

Published: Oct. 25, 2024

The decoration of hexagonal boron graphdiyne (BGDY) layers with Ni atoms has been investigated by density functional calculations. For one, two, and three per hexagon, the BGDY structure is approximately maintained. Decoration six hexagon leads to formation a novel, very stable two-dimensional material in which substantially distorted. Ni-doped materials have semiconductor character, electronic band gap width can be tailored varying amount adsorbed Ni. BGDY-2Ni, BGDY-3Ni, BGDY-6Ni gaps promising for infrared detectors. This work shows that computer simulation helps discover new functionalization layered carbon metal atoms.

Language: Английский

Advances of functional graphdiyne in separation and detection DOI
Weibin Wang, Youyong Li, Xiaohua Xiao

et al.

Talanta, Journal Year: 2025, Volume and Issue: 287, P. 127673 - 127673

Published: Jan. 30, 2025

Language: Английский

Citations

0
A cation-gating mechanism for enhanced CO2/N2 separation by porous nanostructure supported ionic liquid membrane DOI

Guochao Sun,

Yunan Wang,

Bing Fang

et al.

The Journal of Chemical Physics, Journal Year: 2025, Volume and Issue: 162(9)

Published: March 6, 2025

2D porous material supported ionic liquid membranes (SILMs) have demonstrated great potential for CO2 separation and purification, outperforming the original material. However, working mechanism behind their enhanced selectivity remains unclear. In this study, we conducted molecular dynamics simulation to investigate CO2/N2 performance underlying of SILMs taking rhombic N-graphdiyne (r-N-GDY) with intrinsic high thermal stability structure covered 1-butyl-3-methylimidazolium tetrafluoroborate as representative SILM model. We found that increase in thickness can decrease permeance N2 but effectively selectivity. The optimal is be 0.6 nm reaching 5.7 × 105 GPU being up 25.8, which 15 times higher than 1.7 bare r-N-GDY. This because encounters a much lower transmembrane energy barrier N2. At level, it fascinating observe cation-gating mechanism, where IL cations play determinative role More specifically, normally bind at pore site, like closed gate gas. When molecule approaches pore, cation moves away; thus, opened translocation. contrast, molecules are incapable opening gate. Such process guarantees SILMs. study offers insight into provides theoretical guidance designing nanocomposite gas or water treatment.

Language: Английский

Citations

0
Separation of oxygen from nitrogen by a graphdiyine membrane: a quantum-mechanical study DOI Creative Commons

Maryam A. Rafiei,

José Campos‐Martínez, Massimiliano Bartolomei

et al.

Physical Chemistry Chemical Physics, Journal Year: 2024, Volume and Issue: 26(37), P. 24553 - 24563

Published: Jan. 1, 2024

Efficient separation of oxygen and nitrogen from air is a process great importance for many industrial medical applications. Two-dimensional (2D) membranes are very promising materials gases, as they offer enhanced mass transport due to their smallest atomic thickness. In this work, we examine the capacity graphdiyne (GDY), new 2D carbon allotrope with regular subnanometric pores, separating (

Language: Английский

Citations

1
New Two-Dimensional Materials Obtained by Functionalization of Boron Graphdiyne Layers with Nickel DOI Creative Commons
E. D. German, M. J. López, J. A. Alonso

et al.

Nanomaterials, Journal Year: 2024, Volume and Issue: 14(21), P. 1706 - 1706

Published: Oct. 25, 2024

The decoration of hexagonal boron graphdiyne (BGDY) layers with Ni atoms has been investigated by density functional calculations. For one, two, and three per hexagon, the BGDY structure is approximately maintained. Decoration six hexagon leads to formation a novel, very stable two-dimensional material in which substantially distorted. Ni-doped materials have semiconductor character, electronic band gap width can be tailored varying amount adsorbed Ni. BGDY-2Ni, BGDY-3Ni, BGDY-6Ni gaps promising for infrared detectors. This work shows that computer simulation helps discover new functionalization layered carbon metal atoms.

Language: Английский

Citations

0