Post by Software for Chemistry & Materials

𝗡𝗲𝘄 𝗛𝗶𝗴𝗵𝗹𝗶𝗴𝗵𝘁 𝗣𝗮𝗽𝗲𝗿: 𝗪𝗵𝗮𝘁 𝗰𝗼𝗻𝘁𝗿𝗼𝗹𝘀 𝗽𝗿𝗼𝘁𝗼𝗻 𝗮𝗱𝘀𝗼𝗿𝗽𝘁𝗶𝗼𝗻 𝗼𝗻 𝘀𝗶𝗻𝗴𝗹𝗲-𝗮𝘁𝗼𝗺 𝗰𝗮𝘁𝗮𝗹𝘆𝘀𝘁𝘀? Single-atom catalysts combine the advantages of homogeneous and heterogeneous catalysis—high activity, selectivity, and efficient metal usage. But a key question remains: what determines how strongly substrates bind to the single-atom site? In a recent 𝗝. 𝗣𝗵𝘆𝘀. 𝗖𝗵𝗲𝗺. 𝗖 𝘀𝘁𝘂𝗱𝘆, the authors from the TheoCheM Group in Amsterdam use the 𝗕𝗔𝗡𝗗 and 𝗔𝗗𝗙 modules of the 𝗔𝗺𝘀𝘁𝗲𝗿𝗱𝗮𝗺 𝗠𝗼𝗱𝗲𝗹𝗶𝗻𝗴 𝗦𝘂𝗶𝘁𝗲 to investigate the adsorption of the most fundamental adsorbate—the proton—on transition-metal-anchored, nitrogen-doped graphene catalysts. 𝗞𝗲𝘆 𝗶𝗻𝘀𝗶𝗴𝗵𝘁𝘀: • Proton adsorption weakens from Ti- to Mn-based catalysts and strengthens again from Mn to Co. • A new extension of 𝗲𝗻𝗲𝗿𝗴𝘆 𝗱𝗲𝗰𝗼𝗺𝗽𝗼𝘀𝗶𝘁𝗶𝗼𝗻 𝗮𝗻𝗮𝗹𝘆𝘀𝗶𝘀 (𝗘𝗗𝗔) separates attractive and repulsive electrostatic contributions. • The model distinguishes intrinsic metal effects from geometric changes across the catalyst series. This new electrostatic decomposition framework provides deeper insight into bonding trends and offers guidance for the 𝗿𝗮𝘁𝗶𝗼𝗻𝗮𝗹 𝗱𝗲𝘀𝗶𝗴𝗻 𝗼𝗳 𝗻𝗲𝘅𝘁-𝗴𝗲𝗻𝗲𝗿𝗮𝘁𝗶𝗼𝗻 𝘀𝗶𝗻𝗴𝗹𝗲-𝗮𝘁𝗼𝗺 𝗰𝗮𝘁𝗮𝗹𝘆𝘀𝘁𝘀. 𝗠𝗼𝗿𝗲: https://lnkd.in/eX_BZzX7 #AMS #ComputationalChemistry #CompChem #Catalysis #DFT #SingleAtomCatalysts