工业上所用的乙烯，主要是从石油炼制工厂和石油化工厂所生产的气体里分离出来，往往含有少量的乙炔杂质。开发廉价、高活性、高选择性的催化剂并催化这部分乙炔杂质加氢转化成乙烯，一直是工业催化领域的关键问题之一。二维全固态受阻路易斯酸碱对（FLP）催化剂被认为是一类具有催化加氢活性的新型低维纳米材料。然而，二维材料表面原子种类比较单一，难以同时形成路易斯酸碱位；且其表面原子间距离相对固定，导致酸碱位的有效搭配较为困难，限制了其在该领域的应用。本项目将以乙炔选择性加氢作为目标反应，基于第一性原理计算方法，系统研究利用掺杂外来原子在二维材料表面构筑符合FLP定义的酸碱位，调控其界面结构以有效活化氢分子；探索氢分子活化机制，并揭示控制乙炔加氢反应活性及产物选择性的关键因素，为催化乙炔加氢反应二维全固态FLP催化剂的设计和活性调控提供理论帮助。

The ethylene used in industry is mainly separated from the gas produced by petroleum refineries and petrochemical plants, and often contains a small amount of acetylene impurities. The development of inexpensive, highly active, highly selective catalysts for the catalytic hydrogenation of these acetylene impurities to ethylene has been one of the key issues in the field of industrial catalysis. Two-dimensional all-solid-state frustrated Lewis acid-base pair (FLP) catalysts are considered as a new type of low-dimensional nanomaterials with catalytic hydrogenation activity. However, the surface atom types of two-dimensional materials are relatively simple, difficult to form Lewis acid-base at the same time. In addition, the distance between surface atoms is relatively fixed, which makes the effective matching of acid-base positions difficult, thus limiting its application in this field. In this project, the selective hydrogenation of acetylene will be used as the target reaction. The first-principles calculations will be carried out to systematically study the regulation of the influence of doping external elements on the interface structure of 2D FLP acid-base sites, explore the activation mechanism of FLP on hydrogen molecule, and reveal the key factors controlling the activity and selectivity of acetylene hydrogenation reactions. This project will provide theoretical insights for the design and activity regulation of novel all-solid-state FLP catalysts based on two-dimensional materials.