Stability and Electronic Properties of 2-D Conductive Metal–Organic Frameworks M3(C6Se6)

Abstract

The stability and electronic properties of 2-D conducting metal–organic frameworks (MOFs) play a crucial role in their potential applications in energy-related processes. In this study, The structural stability and electronic characteristics of M₃(C₆Se₆) (M = Cr, Mn, Fe, Co, Ni, Cu, Mo, Ru, Rh, Pd, Ir, and Pt) are systematically investigated using first-principles calculations. Formation energy calculations and ab initio molecular dynamics simulations confirm the excellent thermodynamic and thermal stability of these frameworks. Additionally, density of states (DOS) analysis reveals that nine of these structures exhibit high electrical conductivity, making them promising for electronic and electrocatalytic applications. To further understand their electronic structure, the d-band center and crystal orbital Hamilton population (COHP) are analyzed, providing insight into the bonding characteristics and electronic interactions within the frameworks. Moreover, the catalytic performance of the conductive MOFs is evaluated as multifunctional catalysts for the hydrogen evolution reaction (HER), oxygen evolution reaction (OER), and oxygen reduction reaction (ORR). This study highlights the robust stability and tunable electronic properties of M₃(C₆Se₆), serving as a foundation for future investigations into their functional applications in energy conversion and storage technologies.