The adsorption energy of a nitrogen molecule on the surface of a metal catalyst can be affected by the addition of a small amount of a second metal dopant. Density functional theory DFT calculations can be used to predict these changes in adsorption energy. DFT is a widely used computational method in chemistry and materials science to investigate the electronic structure of molecules and materials, which can provide insights into their properties and reactivity.When a second metal dopant is introduced to the metal catalyst, it can alter the electronic structure of the catalyst surface. This can lead to changes in the interaction between the nitrogen molecule and the catalyst surface, affecting the adsorption energy. The change in adsorption energy depends on several factors, including the type of dopant, its concentration, and its distribution on the catalyst surface.DFT calculations can be performed to investigate the effect of the dopant on the adsorption energy. These calculations involve the following steps:1. Model the metal catalyst surface and the nitrogen molecule: A suitable model for the metal catalyst surface needs to be chosen, typically using a periodic slab model with a few layers of metal atoms. The nitrogen molecule can be represented as a diatomic molecule N2 .2. Introduce the dopant: The second metal dopant can be introduced into the model by replacing one or more metal atoms in the catalyst surface. Different dopant concentrations and distributions can be tested to study their effects on the adsorption energy.3. Perform DFT calculations: DFT calculations can be carried out to determine the electronic structure of the doped catalyst surface and the nitrogen molecule. These calculations can provide information on the adsorption energy of the nitrogen molecule on the doped catalyst surface.4. Analyze the results: The adsorption energy obtained from the DFT calculations can be compared with that of the undoped catalyst surface to determine the effect of the dopant on the adsorption energy. The change in adsorption energy can be correlated with the electronic structure of the doped catalyst surface to understand the underlying mechanism.In summary, the adsorption energy of a nitrogen molecule on the surface of a metal catalyst can change with the addition of a small amount of a second metal dopant, as predicted by density functional theory calculations. The change in adsorption energy depends on the type of dopant, its concentration, and its distribution on the catalyst surface. DFT calculations can provide insights into the electronic structure of the doped catalyst surface and help understand the factors affecting the adsorption energy.