Changing global climate is one of the major reasons for implementation of novel techniques in the field of agriculture. Researchers are finding ecofriendly ways to boost up crop production. Nanotechnology in development of biofertilizers is a trending and promising approach in the area of field science. Application of biofertilizers is essential for sustainable agriculture. Biofertilizers are developed based on beneficial soil microbes. Some production and application-related constraints, such as inconsistent supply and insufficient quality control, prevent the broad adoption or application of biofertilizers; these problems could be resolved by employing biocatalysts and materials based on nanoparticles. Nano-biofertilizers have a unique ability to reach the plant irrespective of their mode of application. The solubility and diffusion of insoluble nutrients in soil can be enhanced, the nutritional content of soil and plants can be increased, and the controlled and gradual release of nutrients that plants can absorb and internalize can be made possible by applying nanomaterials as coatings or immobilization substrates for biofertilizers. This chapter deals with the mechanism and application of biocatalysis in development of nanofertilizers.