Probing the dynamics of anisole and guaiacol within Brønsted acidic zeolites for biomass conversion

Lignin is an abundant component of biomass that can be catalytically upgraded into fuels and value-added chemicals. Due to the importance of developing efficient lignin conversion processes, the mobility of anisole and guaiacol (model lignin monomers with methoxyl functionalities) in the promising zeolite catalysts (HY, HBEA and HZSM5) with varying pore sizes will be studied using QENS, to complement a previous QENS study on cresol isomers with hydroxyl functionalities in HY and HBEA (RB2000235). Experimental mobility data such as diffusion coefficients and activation energies will help validate classical computational forcefields. Changes in the molecular shape and functionalities can significantly impact their dynamics, especially through shape-selective catalysts. Fundamental studies into their mobility upon confinement, a rate-limiting step in their catalysis, will contribute greatly to catalyst development for lignin depolymerisation.

木质素是生物质中含量丰富的组分，可通过催化转化升级为燃料及高附加值化学品。鉴于开发高效木质素转化工艺的重要性，本研究将采用准弹性中子散射（QENS）技术，探究具有甲氧基官能团的木质素模型单体——苯甲醚与愈创木酚，在孔径各异的潜力型沸石催化剂（HY、HBEA及HZSM5）中的迁移性，以补充此前针对含羟基官能团的甲酚异构体在HY与HBEA中迁移性的QENS研究（RB2000235）。扩散系数、活化能等实验迁移数据将助力验证经典计算力场。分子形状与官能团的变化会显著影响其动力学行为，尤其在经过择形催化剂时。对受限条件下分子迁移性（催化过程中的限速步骤）开展基础研究，将为木质素解聚催化剂的开发提供重要支撑。