fig2

Figure 2. Crystal structures and electronic structures of two typical molybdenum carbide and nitride. (A) Crystal structure of molybdenum carbide. Reproduced with permission from Ref.^[54] Copyright 2014, Wiley-VCH. (B) Electronic band structure of Mo₂C calculated with (left) VASP and (right) WIEN2k. Reproduced with permission from Ref.^[57] Copyright 2022, American Chemical Society. (C) Crystal structures of molybdenum nitride. Reproduced with permission from Ref.^[58] Copyright 2016, Wiley-VCH. (D) Calculated density of states (DOS) of MoN. The orange-shaded areas highlight the DOS contribution near the Fermi level. Reproduced with permission from Ref.^[59] Copyright 2014, The Royal Society of Chemistry.