First principles study on band structure and optical properties of N-doped CuAlO2

Theoretical insights into H2O adsorption on CuAlO2(112̄0) surfaces: from low to high coverage

“…Two hexagonal crystal forms of CuAlO 2 , 3R and 2H with R 3 m and P 6 3 / mmc space groups, have been reported. 37 In this work, the lattice structure with R 3 m symmetry was selected as this structure has lower energy 38 and applied for methanol steam reforming reactions. 13 As displayed in Fig.…”