Density functional theory calculations on single atomic catalysis:Ti-decorated Ti3C2O2 monolayer(MXene)for HCHO oxidation

作     者：Junhui Zhou Guanlan Liua Quanguo Jiang Weina Zhao Zhimin Ao Taicheng An 周君慧;刘冠兰;姜全国;赵伟娜;敖志敏;安太成

作者机构：Guangdong Key Laboratory of Environmental Catalysis and Health Risk ControlGuangzhou Key Laboratory Environmental Catalysis and Pollution ControlSchool of Environmental Science and EngineeringInstitute of Environmental Health and Pollution ControlGuangdong University of TechnologyGuangzhou 510006GuangdongChina The College of Mechanics and MaterialsHohai UniversityNanjing 211100JiangsuChina 

出 版 物：《Chinese Journal of Catalysis》 (催化学报（英文）)

年 卷 期：2020年第41卷第10期

页      面：1633-1644页

核心收录：

学科分类：081705[工学-工业催化] 07[理学] 08[工学] 0817[工学-化学工程与技术] 070602[理学-大气物理学与大气环境] 0706[理学-大气科学] 

基　　金：国家自然科学基金(21777033,21607029,41425015) 广东省科技计划(2017B020216003) 广东省教育厅创新团队项目(2017KCXTD012) 

主　　题：Formaldehyde oxidation MXene Ti/Ti3C2O2 monolayer Single atomic catalysts Non-noble metal catalyst 

摘      要：Formaldehyde(HCHO) is a common indoor pollutant, long-term exposure to HCHO may harm human health. Its efficient removal at mild conditions is still challenging. The catalytic oxidation of HCHO molecules on a single atomic catalyst, Ti-decorated Ti3C2O2(Ti/Ti3C2O2) monolayer, is investigated by performing the first principles calculations in this work. It demonstrates that Ti atoms can be easily well dispersed at the form of single atom on Ti3C2O2 monolayer without aggregation. For HCHO catalytic oxidation, both Langmuir-Hinshelwood(LH) and Eley-Rideal(ER) mechanisms are considered. The results show that the step of HCHO dissociative adsorption on Ti/Ti3C2O2 with activated O2 can release high energy of 4.05 e V based on the ER mechanism, which can help to overcome the energy barrier(1.04 e V) of the subsequent reaction steps. The charge transfer from *OH group to CO molecule(dissociated from HCHO) not only promotes *OH group activation but also plays an important role in the H2 O generation along the ER mechanism. Therefore, HCHO can be oxidized easily on Ti/Ti3C2O2 monolayer, this work could provide significant guidance to develop effective non-noble metal catalysts for HCHO oxidation and broaden the applications of MXene-based materials.