化学
丙酮酸
质子耦合电子转移
催化作用
质子
电子转移
电化学
反应机理
丙氨酸
光化学
基本反应
无机化学
氨基酸
物理化学
有机化学
动力学
电极
生物化学
物理
量子力学
作者
Miho Isegawa,Aleksandar Staykov,Miho Yamauchi
标识
DOI:10.1021/acs.jpcc.1c01304
摘要
We investigate the feasibility for conversion of biomass-derived raw materials into useful substances, which is important from the perspective of sustainable resource utilization. Our focus is on the electrochemical alanine formation from pyruvic acid. The reaction pathway was surveyed using first principles methods to propose a plausible mechanism for amino acid production from biomass-derived pyruvic acid at the cathode of TiO2. Our calculations show that amino acid formation from pyruvic acid involves seven elementary reactions mainly described by proton transfer. Our detailed spin density analysis for N–H bond formation revealed that the reaction is mediated by a proton-coupled electron transfer reaction, which sufficiently lowers the activation energy compared to that in simple hydrogen transfer. All proton transfer reactions occur via water bridges between the TiO2 surface oxygens and the reactant, suggesting that water is essential in the reaction mechanism.
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