文献类型：期刊文献

英文题名：Entropy prediction for H2 adsorption in metal-organic frameworks

作者：Liu, Yu[1,2];Guo, Fangyuan[1,3];Hu, Jun[1,3];Zhao, Shuangliang[1,2];Liu, Honglai[1,3];Hu, Ying[1,3]

机构：[1]East China Univ Sci & Technol, State Key Lab Chem Engn, Shanghai 200237, Peoples R China;[2]East China Univ Sci & Technol, Dept Chem Engn, Shanghai 200237, Peoples R China;[3]East China Univ Sci & Technol, Sch Chem & Mol Engn, Shanghai 200237, Peoples R China

年份：2016

卷号：18

期号：34

起止页码：23998

外文期刊名：PHYSICAL CHEMISTRY CHEMICAL PHYSICS

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000382107200063)】；

基金：This work was sponsored by the Shanghai Pujiang Program (15PJ1401400), the National Basic Research Program of China (2013CB733501), the National Natural Science Foundation of China (No. 91334203, 21506051), the 111 Project of China (No. B08021) and the project of FP7-PEOPLE-2013-IRSES (PIRSES-GA-2013-612230).

语种：英文

摘要：Entropy is an important thermodynamic property and serves as a bridge connecting equilibrium and non-equilibrium systems, which provides a basic understanding of various practical phenomena. In this study, classical density functional theory was introduced to efficiently predict entropy. The theory was applied to a high-throughput prediction of entropy and excess entropy for H-2 adsorption in metal-organic frameworks. It seems that the entropy screening and uptake screening are generally equivalent at high temperature. Based on the entropy screening, the best hydrogen storage materials have been identified. The correlations between entropy and thermodynamic properties, such as uptake, isosteric heat and adsorption degree, were examined and are explained. The results imply that among the tested thermodynamic properties, the correlation between entropy and isosteric heat is the strongest.