Abstract
In order to reduce the harm of nitrous oxide (N2O) on the environment, it is very important to find an effective way to capture and decompose this nitrous oxide. Based on the density functional theory (DFT), the adsorption mechanism of N2O on the surfaces of M-decorated (M = Mg, Cu or Ag) graphene oxide (GO) was studied in this paper. The results show that the effects of N2O adsorbed onto the surfaces of Mg–GO by O-end and Cu–GO by N-end are favorable among all of the adsorption types studied, whose adsorption energies are −1.40 eV and −1.47 eV, respectively. Both adsorption manners belong to chemisorption. For Ag–GO, however, both the adsorption strength and electron transfer with the N2O molecule are relatively weak, indicating it may not be promising for N2O removal. Moreover, when Gibbs free energy analyses were applied for the two adsorption types on Mg–GO by O-end and Cu–GO by N-end, it was found that the lowest temperatures required to undergo a chemisorption process are 209 °C and 338 °C, respectively. After being adsorbed onto the surface of Mg–GO by O-end, the N2O molecule will decompose into an N2 molecule and an active oxygen atom. Because of containing active oxygen atom, the structure O–Mg–GO has strong oxidizability, and can be reduced to Mg–GO. Therefore, Mg–GO can be used as a catalyst for N2O adsorption and decomposition. Cu–GO can be used as a candidate material for its strong adsorption to N2O.
Highlights
As a kind of harmful gas, Nitrous oxide can cause severe environmental problems, such as greenhouse effect, ozone depletion, acid rain and photochemical pollution [1,2,3]
Si–graphene oxide (GO)), where the results showed that the activation energy of the Nitrous Oxide (N2 O) decomposition process on
It shows that the adsorption of the N2 O molecule on the surface of graphene oxide by O-end is slightly stronger than by N-end, and both belong to physisorption
Summary
As a kind of harmful gas, Nitrous oxide can cause severe environmental problems, such as greenhouse effect, ozone depletion, acid rain and photochemical pollution [1,2,3]. Lv et al [33] have explored the adsorbing and decomposing process of our N2 O molecule on the surfaces of Al-decorated graphene oxide (Al–GO), and they reported that the physically-adsorbed. Using the DFT computational method, Mehdi et al [34] studied the reaction of reducing N2 O by CO on the surfaces of the Al atom- or Si atom-decorated graphene oxide Ag are promising materials for N2 O decomposition functioning with other elements; if decorated on graphene oxide, some co-effects beneficial to N2 O removal can be expected. To the best of the authors’ knowledge, there is neither any theoretical nor experimental study about the adsorption and decomposition of N2 O onto the surfaces of Mg-, Cu- or Ag-decorated graphene oxide. The adsorption of N2 O molecules on the surface of these structures will be explored by the density functional theory
Sign-in/Register to view highlights & summary 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.
