RESEARCH / A0489
Enhancing the Hydrogen Storage Properties of Ti–Mn Alloys by Ti Occupying Mn Sites: An Experimental and Theoretical Study
Read the original paper · 10.1021/acssuschemeng.3c07291 ↗
Source figures may contain other techniques and soft X-ray spectra. C, N and O measurements are outside our current hard-XAFS testing range.
Figure 7. Electronic structure characteristics of TiMn2, Ti1.25Mn1.75, and Ti1.25Mn1.75H. (a) Total density of states (TDOS) and (b, c, d) partial density of states (PDOS) for TiMn2, Ti1.25Mn1.75, and Ti1.25Mn1.75H. (e−g) Density of states plots on the (110) plane for TiMn2 (e), Ti1.25Mn1.75 (f), and Ti1.25Mn1.75H (g). (h, i) Differential charge density plots on the (110) plane for TiMn2 (h) and Ti1.25Mn1.75 (i). (j) Three-dimensional differential charge density plot for Ti1.25Mn1.75H (blue: electron depletion, yellow: electron accumulation). (k, l) XAFS spectra of Ti and Mn elements in Ti0 and Ti0.25.