dft calculated approximation lda soc
doped mos2 dft ni adsorption monolayer nanomaterials figure study mdpi
atom single catalyst dft catalysts energy nickel via binding reduction valent electrochemical low optimized intermediates configurations figure data co2
dft oer calculation doped oxygen energy calculations nickel atoms
dft energy dissociation simulations catalysis hydrogen evolution
nio dft structure mediated simulation initio relaxed oxidation advances