Enhancing catalytic reduction efficiency of MnSiB metallic glasses through boron modification by first-principles calculations

Abstract

This study explores the impact of boron (B) content on the catalytic performance of Mn-based metallic glasses (MGs), specifically Mn₆₈₊ₓSi₁₆B₁₆₋ₓ (x = 0, 3, 5, 7, 10), using first-principles simulations. Increasing B content shifts the d-band center downward, weakening hydrogen adsorption on surface Mn atoms. B enhances the electronic structure of MnB bonds, improving surface active sites and hydrogen activation. However, excessive B content increases the number of BB bonds, reducing catalytic efficiency. The Mn₇₁Si₁₆B₁₃ MG optimizes active sites, improving performance. This study provides insights for designing efficient Mn-based MG catalysts.