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http://hdl.handle.net/10553/74959
Title: | Promising prospects for 2D d2–d4M3C2 transition metal carbides (MXenes) in N2 capture and conversion into ammonia | Authors: | Azofra Mesa, Luis Miguel Li, Neng MacFarlane, Douglas R. Sun, Chenghua |
UNESCO Clasification: | 2307 Química física | Issue Date: | 2016 | Journal: | Energy and Environmental Sciences | Abstract: | Density functional theory investigations of M3C2 transition metal carbides from the d2, d3, and d4 series suggest promising N2 capture behaviour, displaying spontaneous chemisorption energies that are larger than those for the capture of CO2 and H2O in d3 and d4 MXenes. The chemisorbed N2 becomes activated, promoting its catalytic conversion into NH3. The first proton–electron transfer is found to be the rate-determining step for the whole process, with an activation barrier of only 0.64 eV vs. SHE for V3C2. | URI: | http://hdl.handle.net/10553/74959 | ISSN: | 1754-5692 | DOI: | 10.1039/C6EE01800A | Source: | Energy and Environmental Sciences [ISSN 1754-5692], v. 9, p. 2545-2549 |
Appears in Collections: | Artículos |
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