Ab initio study of P-doped borocarbonitride nanosheet as anode material for Li-ion and Na-ion batteries

From absolute potentials to a generalized computational standard hydrogen electrode for aqueous and non-aqueous solvents

“…A-H + e À -A À + 0.5H 2 (5) Using this alternative formulation of an acid-base reaction we found, that the absolute potential in the solvent the pK a has been measured in (E abs (SHE)), can be computed through eqn (6). 42 E abs (SHE) = ÀnF[0.5G(H 2 ) + G(A…”

“…The prediction of redox potentials using quantum-chemical calculations is central for understanding mechanisms and developing materials for electro-synthesis, 1,2 energy storage [3][4][5][6][7][8] and energy conversion. [9][10][11][12][13][14][15][16] Experimentally, these reactions are typically performed in water but non-aqueous solvents and ionic liquids are also far from uncommon.…”