Yingtang Zhou

Abstract Electrochemical nitrate reduction reaction (NO3RR) is a promising approach for sustainable ammonia production and nitrogen pollution mitigation, but its efficiency is often limited by sluggish nitrate hydrogenation. The spin state and coordination environment of the active metal play crucial roles in selectivity and reaction kinetics, yet designing electronically adaptive active sites for the complex multielectron NO3RR process remains challenging.

1 Introduction The catalytic reduction of CO2 into value-added chemicals represents a critical challenge in addressing climate change and advancing sustainable energy technologies. The development of renewable energy systems is essential to mitigate CO2 emissions and enable efficient carbon capture and utilization [1].

Abstract Proteins perform their biological functions through specific recognition of their interaction partners, but approaches for pinpointing specificity-determining sites and elucidating how they govern binding specificity remain limited. Here, using two-component signaling systems (TCSs) as a model, we combine local energetic frustration analysis with ProteinMPNN-based sequence generation to identify two specificity-determining sites.