Development of an efficient electrocatalyst for the nitrogen reduction reaction (NRR) to serve as an sustainable alternative to the Haber-Bosch process has proven highly challenging. Single atom catalysts (SACs), which have the maximum atom utilization efficiency, are among the most promising candidates. Single atoms can be incorporated to a catalytic system by doping or substitution or by attaching a molecular coordination complex to a substrate and the different insertion modes allow the chemical environment to be varied. We have used DFT to investigate vanadium SACS for NRR activity with a focus on varying the coordination environment ofthe V atom. Phthalocyanine, porphyrin and graphene like coordination environments with varying N-coordination have been studied. Vanadium phthalocyanine (VphN4) is the most promising of the investigated systems. It features a high selectivity relative the HER reaction and relatively strong binding of N2relatively H, which prevents poisoning of the surface by hydrogen. VphN4also has the lowest overpotential among the studied systems. The electrocatalytic properties of VphN4deposited as a monolayer on the Ag (111) surface have been investigated. This system, which already has been prepared, shows promising properties for use as a catalytic electrode for the NRR reaction.