Design and development of nanocatalysts involving the use of various nanostructured materials in nanometre and sometimes even atomic or molecular scales have achieved a rapid progress in nanoscience and technology for a variety of catalytic applications to deliver fine organic chemicals with high atomic efficiency diminishing the production of polluting by-products. Very recently, morphology-dependent and size controlled nanocatalysis has emerged an increasing attention in surface science and catalysis as the chemical reactivity and selectivity of a catalytic reaction can be effectively controlled by changing the shape and interface of solid nanostructured catalysts. This dependence in catalytic performance could be attributed due to the selective exposure of reactive crystal facets (high density of atomic steps, edges, kinks, and dangling bonds on high-index crystalline facets) on their surface facilitating the interaction between organic molecules and crystal surface with a different adsorption mode and higher adsorption strength. This organic transformation offers an indispensable tool to construct most important and valuable building blocks for a variety of molecules with some significant pharmaceuticals impact by employing oxidative coupling, Catalytic transfer Hydrogenation of aromatic alkenes and aromatic nitro compounds, oxidation of aromatic hydrocarbons and alcohols and also finding their insight with the use of Density Functional Theory studies.