Computational Studies of Adsorption on Nanoparticles and 2D-Materials

Dear Colleagues,

Nanoparticles and 2D-materials have an extremely high surface-to-volume ratio. This is why they are efficient as adsorbents, sensors, and drug-delivery systems. On the other hand, suitable adsorbates can provide tuning of electronic, magnetic, thermal, and mechanical properties of 2D-materials. Extensive experimental investigation of the adsorption of various adsorbates is too expensive. Computer simulations provide valuable guidance for experimentalists and reduce the number of needed experiments. Modern methods of quantum chemistry are suitable for the detailed atomistic description of adsorption, desorption, and migration processes.

In this Special Issue, we collect state-of-art computational studies of adsorption on nanoparticles and 2D-materials. The influence of adsorbates on properties of nanostructures as well as the role of defects in the adsorption, migration, and interaction of adsorbates are within the scope of the Special Issue. Both research articles and comprehensive reviews are welcome.

Dr. Konstantin P. Katin
Dr. Mikhail M. Maslov
Guest Editors

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