Structural Chemistry

, Volume 30, Issue 6, pp 2369–2377 | Cite as

Theoretical calculations of a porous coordination polymer formed by isonicotinylhydrazine, 1,4-benzenedicarboxylic and Co2+: electronic properties, lithium doping, and H2 adsorption studies

  • Filipe Barra De AlmeidaEmail author
  • Heitor Avelino De Abreu
  • Renata Diniz
Original Research


The present work is focused in the theoretical study of a porous coordination polymer formed by isonicotinylhydrazine (INH), 1,4-benzenedicarboxylic (14BDC) acid, and Co2+. This coordination polymer [Co{CP}] was studied by density of states and charge density difference, which allowed determining its electronic properties, transitions of valence to conduction band and its post-synthesis capacity. We have also evaluated the possibility of inserting lithium into the structure and observed that the resulting structure is stable and energetically favorable. Furthermore, taking into account gas adsorption applications, the insertion of a H2 was also conducted in both [Co{CP}] and lithium-doped structure. Our results have showed that the adsorption of hydrogen in Co{CP} is energetically unfavorable, while in the lithium-doped structure, it showed remarkable potential. Overall, we were able to show in this work after thorough calculation that the insertion of lithium ions into the coordination polymer structure is highly beneficial, improving drastically its hydrogen adsorption ability, which opens a wide window of opportunities towards the development of new coordination polymers for gas adsorption.


Coordination polymer Theoretical study Gas adsorption Lithium doping 


Funding information

The authors thank the Brazilian agency CAPES, CNPq (project number 474173/2013-5) and FAPEMIG for financial support.

Compliance with ethical standards

Conflict of interest

The authors declare that they have no conflict of interest.

Supplementary material

11224_2019_1367_MOESM1_ESM.docx (2.3 mb)
ESM 1 (DOCX 2316 kb)


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© Springer Science+Business Media, LLC, part of Springer Nature 2019

Authors and Affiliations

  1. 1.Departamento de Química Inorgânica – Instituto de QuímicaUniversidade Federal FluminenseNiteróiBrazil
  2. 2.Departamento de Química – ICExUniversidade Federal de Minas GeraisBelo HorizonteBrazil

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