The Effect of Pristine and Hydroxylated Oxide Surfaces on the Guaiacol HDO Process: A DFT Study,ChemPhysChem

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The Effect of Pristine and Hydroxylated Oxide Surfaces on the Guaiacol HDO Process: A DFT Study
ChemPhysChem ( IF 2.3 ) Pub Date : 2021-09-08 , DOI: 10.1002/cphc.202100583
Fabian Morteo-Flores ₁ , Alberto Roldan ₁

Affiliation

Hydroxylated or not? The catalyst support is not always innocent during the catalytic hydrodeoxygenation (HDO) process, and its acid-base character may define the catalytic performance. The present work uses accurate periodic density functional theory simulations to rationalise trends on the acid-base properties of five clean and hydroxylated oxide surfaces, γ-Al₂O₃, CeO₂, MgO, β-SiO₂ and TiO₂ anatase, and their affinity towards model compounds derived from the lignin pyrolysis process.

中文翻译：

原始和羟基化氧化物表面对愈创木酚 HDO 工艺的影响：DFT 研究

羟基化与否？在催化加氢脱氧 (HDO) 过程中，催化剂载体并不总是无害的，其酸碱特性可能决定了催化性能。目前的工作使用精确的周期性密度泛函理论模拟来合理化五种清洁和羟基化氧化物表面的酸碱性质趋势，γ-Al ₂ O ₃、CeO ₂、MgO、β-SiO ₂和 TiO ₂锐钛矿，以及它们的对源自木质素热解过程的模型化合物的亲和力。

更新日期：2021-09-08

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