Executive Summary : | Nitric Oxide (NO) is one of the harmful oxides of various nitrogen oxides (NOx) produced mainly from industries and automobile exhaust, causing severe health and environmental issues. Thus, sensing and removing NO in the atmosphere is necessary to safeguard the environment. The direct decomposition of NO into N₂ and O₂ is one of the most attractive strategies for NO abatement. This is mainly because the products formed are eco-friendly, and no additional reactants or reductants are required. Recent studies have shown that there is an enormous interest in materials showing single-atom catalysts due to their potential applications in catalytic research. These materials have promising potential, which can be considered a bridge between homogeneous and heterogeneous catalysis. Single-atom catalysts contain an active isolated single metal species stabilized by the support of a suitable environment. Graphene, a quasi-two-dimensional structure of carbon atoms, can provide appropriate support for single-atom catalysis due to its unique structural, electronic, chemical, and mechanical properties. This proposal addresses the design of suitable single metal atom-based catalysis supported by N-doped graphene (designated as M/nNG, where M = Fe, Co, Ni, Cu, Ni, Rh, Pd, Ag, Au, and Pt) to detect and eliminate NO. In-depth knowledge of the electronic structural properties of metal atom-embedded N-doped graphene is essential for fabricating graphene gas sensors for NO. This study aims to find a computational screening of efficient metal atoms in M/nNG and ideal sites for the adsorption. The theoretical understanding of the specific interaction between NO and M/nNG could also have significant implications for designing NO abatement reactions. First-principles density functional studies implemented by the software packages with plane-wave and local-basis codes will be used for the electronic structure calculations. The NO sensing abilities of different N-doped graphene materials will be analyzed using the theoretical studies, viz. calculation of binding strength of NO, the band structure studies, calculation of optical properties like refractivity and dielectric function, charge density distribution studies, the density of state studies (DOS) plots, etc. Understanding the mechanism of the NO decomposition reaction is essential for designing novel materials with enhanced activity for NO decomposition. Further, we propose investigating the role of the number (n), the ideal position of the N atom, the effect of the metal atom, and the introduction of heteroatoms like B and P in the NO decomposition mechanism. The outcome of the project gives a new direction to the strategic design of novel graphitic-based material for the selective detection and decomposition of NO. The project is expected to generate a database of metal atom-embedded N-doped graphenes with known bonding patterns and reactivity. |