High-pressure induced structural changes of energetic ionic salts: Dihydroxylammonium 3,3′-dinitro-5,5′-bis-1,2,4-triazole-1,1′-diolate (MAD-X1)

The competitive reduction behaviour of C and CO on the surface of Fe2O3 in blast furnaces was studied based on experiments and the first-principles calculations. The material morphology and element distribution of Fe2O3 under the conditions of C, CO and C + CO reduction were compared. In order to further investigate the competitive reduction behaviour of C and CO on the Fe2O3 surface, based on the first-principles calculation, the adsorption mechanism of C and CO on the α-Fe2O3(001) surface was studied by calculating the parameters of bond length, adsorption energy, charge density and state density. The results showed that under the condition of C + CO co-reduction, the reduction degree of Fe2O3 is better. When CO was adsorbed on the α-Fe2O3 (001) surface alone, the adsorption energy of the adsorption structure was −0.549 eV. The state density peak of the CO molecule on the left side of the Fermi level was sharper, and the electron delocalization around the CO molecule was weaker. Compared with the C atom, the CO molecule was less easily adsorbed on the α-Fe2O3 (001) surface, and the structure stability of the adsorbed products generated by the CO molecule was also lower. Compared with the adsorption of C and CO on the α-Fe2O3 (001) surface alone, the co-adsorption energy of C atom and CO molecule was relatively low, which was −7.755 eV, and the co-adsorption structure was more stable, and the presence of CO was more conducive to the interactions between C and α-Fe2O3 (001) surface.

show abstract

scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.

Contact Info

customersupport@researchsolutions.com

10624 S. Eastern Ave., Ste. A-614

Henderson, NV 89052, USA

This site is protected by reCAPTCHA and the Google Privacy Policy and Terms of Service apply.

Blog Terms and Conditions API Terms Privacy Policy Contact Cookie Preferences Do Not Sell or Share My Personal Information

Made with 💙 for researchers

Part of the Research Solutions Family.

High-pressure induced structural changes of energetic ionic salts: Dihydroxylammonium 3,3′-dinitro-5,5′-bis-1,2,4-triazole-1,1′-diolate (MAD-X1)

Cited by 2 publications

References 47 publications

Pressure-induced structural and electronic transformations of energetic ionic salt hydroxylammonium 3,3′-dinitro-bis-(1,2,4-triazole)-1,1′-diolate

Pressure-induced structural and electronic transformations of energetic ionic salt hydroxylammonium 3,3′-dinitro-bis-(1,2,4-triazole)-1,1′-diolate

Study on the competitive reduction mechanism of C and CO on Fe₂O₃ in blast furnace ironmaking

Contact Info

Product

Resources

About

High-pressure induced structural changes of energetic ionic salts: Dihydroxylammonium 3,3′-dinitro-5,5′-bis-1,2,4-triazole-1,1′-diolate (MAD-X1)

Cited by 2 publications

References 47 publications

Pressure-induced structural and electronic transformations of energetic ionic salt hydroxylammonium 3,3′-dinitro-bis-(1,2,4-triazole)-1,1′-diolate

Pressure-induced structural and electronic transformations of energetic ionic salt hydroxylammonium 3,3′-dinitro-bis-(1,2,4-triazole)-1,1′-diolate

Study on the competitive reduction mechanism of C and CO on Fe2O3 in blast furnace ironmaking

Contact Info

Product

Resources

About

Study on the competitive reduction mechanism of C and CO on Fe₂O₃ in blast furnace ironmaking