Hydrogen sorption efficiency of titanium decorated calix[4]pyrroles

文献情報

出版日 2017-11-20

DOI 10.1039/C7CP06781J

インパクトファクター 3.676

著者

Sandeep Kumar, Rohit Y. Sathe, T. J. Dhilip Kumar

原文を見る

要旨

Hydrogen is a promising and the most environmentally friendly energy carrier due to its renewable nature and it is expected to replace fossil fuels. The hydrogen storage properties of Ti decorated calix[4]pyrrole (CXP) and octamethylcalix[4]pyrrole (MeCXP) have been reported. The structure, stability and hydrogen loading efficiency of Ti decorated CXP and MeCXP have been studied based on density functional theory with the Minnesota 06 (M06) functional and the 6-311G(d,p) basis set. Ti binds with the pyrrole rings of CXP and MeCXP from outside of each ring by Dewar coordination. It is found that Ti decorated CXP and MeCXP have hydrogen wt% 9.7 and 10.5 respectively. The usable hydrogen wt% is found to be 6.35 and 5.20 for CXP and MeCXP respectively. The stability of Ti decorated CXP and MeCXP is studied by calculating global reactivity parameters, which follow maximum hardness and minimum philicity principles. The calculated adsorption and desorption energy values are found to be low and decrease on H2 adsorption in both the Ti decorated systems. The molecular dynamics simulations indicate that the hydrogen starts releasing at 273 K and all the hydrogen molecules are released by 473 K from both the systems. These predictions pave the way to reversibly store hydrogen efficiently with high gravimetric storage capacity in CXP and MeCXP systems.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.