ScholarWorks@성균관대학교

초록

A meticulous design of the local environment at the interface between active species and the support, aimed at optimizing the adsorption of H2O molecules and BH4− anion, offers an ideal strategy for enhancing hydrogen generation via NaBH4 hydrolysis through dual activation pathways. Theoretical predictions based on d-band center analysis and electron transfer calculations suggest that introducing -OH functional groups induce charge redistribution, enhancing charge concentration on alk-Ti3C2 and facilitating the adsorption and activation of dual active species, H2O molecules and BH4− anion. Inspired by these predictions, the optimized alk-Ti3C2/RuOx catalyst demonstrates the highest catalytic activity, achieving a hydrogen generation rate (HGR) of 9468 mL min−1 gcat.−1. Both experimental data and theoretical analyses confirm that the -OH functional groups promote charge enrichment on alk-Ti3C2, optimizing the adsorption of H2O molecules and BH4− anion, and reducing the dissociation energy barrier of the *OH[sbnd]H-TS intermediate. This dual activation pathways mechanism lowers the activation energy for NaBH4 hydrolysis, significantly enhancing the HGR performance. These findings, guided by theoretical insights, establish alk-Ti3C2/RuOx as an efficient catalyst for NaBH4 hydrolysis and provide a strong foundation for future hydrogen generation catalyst designs. © 2025

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