Journal Article nitrogen reduction oxygen evolution reaction DFT calculation DLPNO-CCSD(T1) Nanotubes, Carbon Ni-Fe catalysts PEM Research Support, Non-U.S. Gov't alloying anode ammonia aqueous batteries atomization energies basis sets covalent organic frameworks decoupling light-harvesting and electrocatalysis diffuse functions electrocatalysis electrocatalyst electrolyte electrolyte-electrode interfaces enthalpy of formation fast charging high-voltage electrolytes hydration effect interactive Ir atoms lithium-ion batteries neutral electrolytes operando characterization photoelectrochemical porous carbon nitride