Adsorption ability of pristine C24N24 nanocage promising as high hydrogen storage material: A DFT-D3 investigation

被引：15

作者：

Kaewruksa, Benjawan ^{[1
]}

Du, Aijun ^{[2
]}

Ruangpornvisuti, Vithaya ^{[1
]}

机构：

[1] Chulalongkorn Univ, Fac Sci, Dept Chem, Bangkok 10330, Thailand

[2] Queensland Univ Technol, Sch Chem Phys & Mech Engn, Brisbane, Australia

来源：

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY | 2022年 / 47卷 / 69期

关键词：

DFT method; C(24)N(24 )nanocage; H-2; adsorption; Adsorption energy; Hydrogen storage; GRAPHITIC CARBON NITRIDE; DENSITY-FUNCTIONAL THEORY; DECORATED B-38 FULLERENE; METAL ATOM FE; INTERACTION ENERGIES; MP2; ENERGY; CAPACITY; NI; CO; MONOLAYER;

D O I：

10.1016/j.ijhydene.2022.06.286

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Adsorption of eight numbers of H-2, (H-2)(n) where n = 1, 2, 4, 6, 8, 12, 18, 24, adsorbed on the C24N24 nanocage (CNNC) surface was investigated using three different DFT methods. Adsorption energies of various numbers of H(2 )adsorbed on the CNNC surface were obtained. Adsorption strength of the CNNC was found depending on the adsorbed H-2 numbers and is in order: the H-2 numbers of (H-2) > (H-2)(2) > (H-2)(4) > (H-2)(6 )> (H-2)(8 )> (H-2)(12) > (H-2)(18) > (H-2)(24). The most stable adsorption configuration of (H-2)(12)/CNNC, all adsorbed H2 molecules formed as the full monolayer (ML) coverage, are dissociative chemisorption. The bilayer of (H-2)(24)/CNNC was found that the first and second layers are composed of 12H(2 )as dissociative chemisorption and 12H(2) as physisorption, respectively. The high hydrogen storage capacity of the CNNC formed as (H-2)(24)/CNNC, around 7.75 wt% was found. (C) 2022 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.

引用

页码：29896 / 29906

页数：11

共 60 条

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