ORIGINAL PAPER Insights into the activation process of CO 2 through Dihydrogenation reaction Rakesh Parida 1,2 & Santanab Giri 1 Received: 30 April 2019 /Accepted: 12 September 2019 # Springer-Verlag GmbH Germany, part of Springer Nature 2019 Abstract Based on first principle calculation, activation of CO 2 has been analyzed thoroughly by using different conceptual density functional theory based descriptors like reaction force, reaction force constant, reaction electronic flux, dual descriptor, etc. via dihydrogenation reaction of B 3 N 3 ,H 2 and CO 2 . The total reaction is a two-step reaction where initially B 3 N 3 H 2 is formed from the reaction between B 3 N 3 and H 2 and in the second step HCOOH is form due to the reaction of CO 2 by B 3 N 3 H 2 . It has been found that the di-hydrogen reaction for the CO 2 activation is endo- thermic in nature, which can be changed to exothermic reaction by applying proper external electric field. Movement of H 2 plays an important role in the CO 2 activation process. The reaction force constant, Wiberg bond index and its derivative reveal that the reaction is slightly asynchronous and concerted in nature. Keywords CO 2 activation . Reaction force and electronic flux . Activation energy . DFT Introduction At the present day, the greenhouse effect and energy crisis is caused by the excess emission of carbon diox- ide (CO 2 ) to the atmosphere [1]. Over the past decade, there has been increasing efforts to address the CO 2 issue, including carbon dioxide sequestration, capture as well as converting CO 2 to useful chemical products. [2–4]. The CO 2 molecule is thermodynamically stable and kinetically inert as it possesses a negative adiabatic electron affinity and large ionization energy. So it is very challenging to activate the CO 2 in normal condi- tions [5]. Different techniques have been developed by experimentalist as well as theoreticians to activate the CO 2 by introducing various conditions [ 6–10]. Yun et al. [11] shows the CO 2 activation via metal/carbon catalyst. Sinthika et al. [12] shows that the homonuclear boron bonds of fullerene-like BN cages can activate the CO and CO 2 . In a recent work, Haiyan, et al [13].also demonstrated the hydrogenation of CO 2 by using B 12 N 12 nanocage. This reaction is a two-step process where initially H 2 will be chemisorbed on B 12 N 12 nanocage to form the B 12 N 12 H 2 complex and further react with CO 2 to produce HCOOH which is a very useful chemical product. It has been observed that al- though the first step is exothermic but the HCOOH formation process is endothermic in nature. To over- come the endothermicity they have used a different nanocage Be 12 O 12 where the CO 2 activation process is exothermic in nature. B 3 N 3 þ H 2 → Exo ‐13:20 Kcal=mol B 3 N 3 H 2 þ CO 2 → Endo 0:69 Kcal=mol B 3 N 3 þ HCO 2 H Looking at the steps of the above-mentioned scheme, it is evident that, these processes involves the move- ment of protons as two H’s are moving from the B 3 N 3 H 2 complex towards CO 2 to form HCOOH and B 3 N 3 . It has been found that conceptual density func- tional theory based reactivity descriptors can efficiently analyze the mechanism of chemical reactions. Recently Giri et al. [14, 15] analyses the double proton transfer reaction in formic acid dimer by using the CDFT based This paper belongs to Topical Collection QUITEL 2018 (44th Congress of Theoretical Chemists of Latin Expression) * Santanab Giri santanab.giri@gmail.com 1 School of Applied Sciences and Humanities, Haldia Institute of Technology, Kolkata 721657, India 2 Department of Chemistry, National Institute of Technology Rourkela, Odisha 769008, India Journal of Molecular Modeling (2019) 25:334 https://doi.org/10.1007/s00894-019-4210-5