1,4-丁二醇在m-ZrO_(2)(111)面吸附活化机理第一性原理研究  

First-Principles Study on Activation Mechanism of 1,4-Butanediol Adsorbed on Monoclinic (111)

作　　者：吴文海[1] 缪长喜[1] 姜冬宇[1] 樊志贵[1] 宋磊[1] WU Wenhai;MIAO Changxi;JIANG Dongyu;FAN Zhigui;SONG Lei(SINOPEC Shanghai Research Institute of Petrochemical Technology,Shanghai 201208,China)

机构地区：[1]中国石化上海石油化工研究院,上海201208

出　　处：《复旦学报（自然科学版）》2022年第6期768-776,共9页Journal of Fudan University：Natural Science

摘　　要：采用第一性原理计算方法以及周期性超胞模型研究了1,4-丁二醇在单斜二氧化锆(m-ZrO_(2))的(111)表面的吸附活化机理。通过计算福井函数指标(Fukui Functions, Index),分析了1,4-丁二醇分子在单斜氧化锆表面的吸附位点以及最稳定的几何吸附构型,并通过LST/QST的方法搜索了两种吸附构型的丁二醇分子的β-H脱除基元反应的过渡态,阐明了1,4-丁二醇分子在单斜二氧化锆(m-ZrO_(2))的(111)表面活化、选择性脱水的反应机理。The activation modes of 1,4-butanediol on monoclinic (111) surface were investigated based on periodic supercell model and the first-principles calculation. The active adsorption sites on monoclinic (111) surface and the most stable adsorption configuration for 1,4-butanediol were evaluated and analyzed by calculated Fukui function index. The transition states for β-H removal elementary reaction of 1,4-butanediol with two adsorbed configurations were searched using LST/QST method. The results clarified the adsorption and selective dehydration mechanism of 1,4-butanediol on monoclinic (111) surface.

关 键 词：1 4-丁二醇 m-ZrO_(2) 选择性脱水 福井函数 丁烯醇 密度泛函 

分 类 号：O641[理学—物理化学]