当前位置: X-MOL 学术ACS Appl. Nano Mater. › 论文详情
Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)
Electronic Structure Calculations of Reversible Hydrogen Storage in Nanoporous Ti Cluster Frameworks
ACS Applied Nano Materials ( IF 5.3 ) Pub Date : 2020-05-29 , DOI: 10.1021/acsanm.0c00829
Rohit Y. Sathe 1 , T. J. Dhilip Kumar 1
Affiliation  

Hydrogen is the most potential substitute for fossil fuels in automobiles and shifting to a sustainable energy source. The lack of high-density hydrogen storage materials impedes the use of hydrogen as a fuel. In this study, a porous metal cluster framework (MCF) with Ti cluster as a linker has been reported for the first time. This framework has a pore size of 2.204 nm and a vertical length of 2.597 nm. Using density functional theory, the hydrogen storage capacity and the mechanism of adsorption have been investigated. The Kubas interaction is observed during the hydrogen adsorption process with adsorption energy in the range of 0.22–0.25 eV, and the maximum hydrogen weight percentage is found to be 9.6%. Our findings from Born–Oppenheimer molecular dynamics, van ‘t Hoff desorption study, and occupation number reveal that MCF reversibly adsorbs hydrogen with high gravimetric density under ambient thermodynamic conditions. MCF fulfills the targets of the U.S. Department of Energy, which makes it a promising reversible hydrogen storage candidate.

中文翻译:

纳米多孔Ti团簇骨架中可逆储氢的电子结构计算

氢是汽车中化石燃料的最潜在替代品,并正在转向可持续能源。缺乏高密度储氢材料阻碍了氢作为燃料的使用。在这项研究中,首次报道了以Ti团簇为连接基的多孔金属团簇骨架(MCF)。该框架的孔径为2.204nm,垂直长度为2.597nm。利用密度泛函理论研究了储氢能力和吸附机理。在氢吸附过程中观察到Kubas相互作用,其吸附能在0.22-0.25 eV范围内,最大氢重量百分比为9.6%。我们从Born–Oppenheimer分子动力学,van't Hoff解吸研究,占领数表明,MCF在环境热力学条件下可逆地吸附高重量密度的氢。MCF达到了美国能源部的目标,这使其成为有前途的可逆储氢候选产品。
更新日期:2020-06-26
down
wechat
bug