Abstract
The interactions of CO, CO2, OCS, SO2, NO, NO2, N2O, NH3, PH3, and other small molecules with the undercoordinated metal centers of the HKUST-1 metal organic framework are studied by means of density functional theory. These molecules are potentially harmful for humans and the environment and are widely studied because of their spectroscopic properties. In this work, the energetic and vibrational characteristics of the adsorbed species are calculated. Adsorption energies on the Cu2+ sites of the paddlewheel have been calculated, and the order is: NH3 > H2O > PH3 > H2S > SO2 > CO ∼ OCS ∼ CO2 ∼ NyOx > N2 > O2. The results show that the interactions can be classified into three categories: (1) weak physisorption, (2) polarization and electrostatics, and (3) strong acid–base. Moreover, interesting vibrational properties are calculated especially for carbonyl sulfide and dinitrogen monoxide, which can be bound via two different configurations on the metal atoms. The vibrational modes are shifting in different ...
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
