Investigation of the substituted—titanium nanocages using computational chemistry

Kadhim, Mustafa M.; Mahmood, Evan Abdulkareem; Abbasi, Vahideh; Heravi, Mohammad Reza Poor; Habibzadeh, Sepideh; Mohammadi‐Aghdam, Sarvin; Soleimani‐Amiri, Somayeh

doi:10.1016/j.jmgm.2022.108317

Cited by 4 publications

(1 citation statement)

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“…In addition, sensing or attracting CO 2 by special nano-structures via chemical reactions was studied and proved to be performable in some previous reports. It indicates that some of the electron-rich components are able to reduce this gaseous species ( Siadati et al, 2016a ; Pakravan and Siadati, 2017 ; Vessally et al, 2017 ; Kadhim et al, 2022a ; Kadhim et al, 2022b ; Li and Zhao, 2022 ). Also, the findings of the previous reports show that studying the mechanism of the reactions by using the PES method and reaction pathways approach could give valuable information about the fate of the atomic and molecular interactions between the chemical species ( Siadati, 2015 ; Siadati et al, 2016b ; Mohtat et al, 2018 ; Kula et al, 2021 ; Vessally and Hosseinian, 2021 ).…”

Section: Introductionmentioning

confidence: 99%

Carbon fixation of CO2 via cyclic reactions with borane in gaseous atmosphere leading to formic acid (and metaboric acid); A potential energy surface (PES) study

et al. 2022

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Carbon dioxide (CO2), a stable gaseous species, occupies the troposphere layer of the atmosphere. Following it, the environment gets warmer, and the ecosystem changes as a consequence of disrupting the natural order of our life. Due to this, in the present reasearch, the possibility of carbon fixation of CO2 by using borane was investigated. To conduct this, each of the probable reaction channels between borane and CO2 was investigated to find the fate of this species. The results indicate that among all the channels, the least energetic path for the reaction is reactant complex (RC) to TS (A-1) to Int (A-1) to TS (A-D) to formic acid (and further meta boric acid production from the transformation of boric acid). It shows that use of gaseous borane might lead to controlling these dangerous greenhouse gases which are threatening the present form of life on Earth, our beautiful, fragile home.

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