Fig. 2: Material characterization of pristine and hydrogenated MoO3 (HxMoO3, x < 0.4).

a X-ray diffraction (XRD) analysis of pristine, partially and fully hydrogenated MoO3 using Mo(IV) cation-reductant and that of after heat treatment at 473 K. The reduced MoO3 samples indicate that the strong diffraction patterns for the (020), (040), and (060) of MoO3 shift to lower angles, reflecting the widened d-spacing of (0k0) plane. X-ray photoelectron spectroscopy (XPS) analysis of pristine and reduced MoO3, showing the gradually increasing Mo5+ in (b) Mo 3d and adsorbed species (-OH) in (c) O 1s regions. d Fourier transform infrared spectroscopy (FTIR) analysis of pristine MoO3 and H-MoO3. e Structure configuration of pristine MoO3, H-MoO3 and Li-ion doped MoO3 calculated by DFT.