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Computational Study of Hydrogen Chemisorption on a Multi‐Phenyl Organic Linker as a Model of Hydrogen Spillover on Metal‐Organic Frameworks #
Author(s) -
Choi Sunghwan,
Jeong Kyeongjun,
Park Ji Young,
Lee Yoon Sup
Publication year - 2015
Publication title -
bulletin of the korean chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.237
H-Index - 59
ISSN - 1229-5949
DOI - 10.1002/bkcs.10142
Subject(s) - linker , hydrogen , hydrogen storage , hydrogen spillover , chemistry , metal organic framework , spillover effect , density functional theory , nitrogen , computational chemistry , organic chemistry , computer science , adsorption , microeconomics , economics , operating system
Hydrogenation is greatly facilitated by a positive charge (left) on the multi‐phenyl linker. Hydration of the third phenyl ring is most likely when the two other phenyl rings are fully hydrogenated.