Structure and Magnetic Properties of Fe-P Electrodeposited Alloys

Highly crystalline Ni-doped FeP/carbon hollow nanorods as all-pH efficient and durable hydrogen evolving electrocatalysts

“…The plane-wave cutoff and density cutoff were 25 and 225 Ry, respectively. FeP bulk lattice constants (relative error) were determined to be a = 5.155 Å (−0.73%), b = 5.760 Å (−0.55%), and c = 3.054 Å (−1.45%), in good agreement with experimentally measured values (48). All the atomic structures for the models were fully relaxed with self-consistency accuracy of 10 −5 Ry, and the residual forces were within 10 −3 Ry/bohr for geometry optimizations.…”

“…Since q H is extremely important for the calculation of HER, especially for TMPs and sulfides, the exploration of q H is necessary (48). The q H is defined as the fraction of a monolayer with respect to the number of available sites on the basal plane…”