Assessing Density Functionals for Describing Methane Dissociative Chemisorption on Pt(110)-(2×1)Surface

作     者：Fenfei Wei Egidius W.F.Smeets Johannes Voss Geert-Jan Kroes Sen Lin Hua Guo 卫奋飞;Egidius W.F.Smeets;Johannes Vossc;Geert-Jan Kroes;林森;郭华

作者机构：State Key Laboratory of Photocatalysis on Energy and EnvironmentCollege of ChemistryFuzhou UniversityFuzhou 350002China Leiden UniversityLeiden Institute of ChemistryEinsteinweg 552333 CCLeidenThe Netherlands SUNCAT Center for Interface Science and CatalysisSLAC National Accelerator Laboratory2575 Sand Hill RoadMenlo Park CA 94025USA Department of Chemistry and Chemical BiologyUniversity of New MexicoAlbuquerqueNew Mexico 87131USA 

出 版 物：《Chinese Journal of Chemical Physics》 (化学物理学报（英文）)

年 卷 期：2021年第34卷第6期

页      面：883-895,I0004页

核心收录：

学科分类：081702[工学-化学工艺] 08[工学] 0817[工学-化学工程与技术] 

基　　金：financial support from the National Natural Science Foundation of China(No.21973013 and No.21673040) the National Natural Science Foundation of Fujian Province,China(No.2020J02025) the“Chuying Program”for the Top Young Talents of Fujian Province supported financially through a NWO/CW TOP grant(No.715.017.001) by a grant of supercomputer time from NWO Exacte en Natuurwetenschappen(NWO-ENW,No.2019.015) the National Science Foundation(No.CHE1951328) 

主　　题：Functionals Methane Dissociation Pt(110)-(2×1) 

摘      要：In this work,we explore the suitability of several density functionals with the generalized gradient approximation(GGA)and beyond for describing the dissociative chemisorption of methane on the reconstructed Pt(110)-(2×1)*** bulk and surface structures of the metal,methane adsorption energy,and dissociation barrier are used to assess the functionals.A van der Waals corrected GGA functional(optPBE-vdW)and a metaGGA functional with van der Waals correction(MS PBEl-rVV10)are selected for ab initio molecular dynamics calculations of the sticking *** results suggest that the use of these two functionals may lead to a better agreement with existing experimental results,thus serving as a good starting point for future development of reliable machine-learned potential energy surfaces for the dissociation of methane on the Pt(110)-(2×1)surface.