Stabilizing mechanism of single-atom catalysts on a defective carbon surface

查看全文 作　　者：Lianping [1,2]Wu;Shuling [2]Hu;Wenshan [2]Yu;Shengping [2]Shen;Teng [1]Li

机构地区：[1]Department of Mechanical Engineering,University of Maryland,College Park,MD 20742,USA;[2]State Key Laboratory for Strength and Vibration of Mechanical Structures,School of Aerospace Engineering,Xi’an Jiaotong University,Xi’an 710049,People’s Republic of China

出　　处：《npj Computational Materials》索引2020年第1期,共8页

摘　　要：Single-atom(SA)catalysts represent the ultimate limit of atom use efficiency for catalysis.Promising experimental progress in synthesizing SA catalysts aside,the atomic-scale transformation mechanism from metal nanoparticles(NPs)to metal SAs and the stabilization mechanism of SA catalysts at high temperature remain elusive.Through systematic molecular dynamics simulations,for the first time,we reveal the atomic-scale mechanisms associated with the transformation of a metal NP into an array of stable SAs on a defective carbon surface at a high temperature,using Au as a model material.Simulations reveal the pivotal role of defects in the carbon surface in trapping and stabilizing the Au-SAs at high temperatures,which well explain previous experimental observations.Furthermore,reactive simulations demonstrate that the thermally stable Au-SAs exhibit much better catalyst activity than Au-NPs for the methane oxidation at high temperatures,in which the substantially reduced energy barriers for oxidation reaction steps are the key.Findings in this study offer mechanistic and quantitative guidance for material selection and optimal synthesis conditions to stabilize metal SA catalysts at high temperatures. 关键词：material MECHANISM STEPS

相关文献

参考文献（41）
引证文献（1）
耦合文献（57）

参考文献(41)

引证文献(1)

耦合文献(57)

互联网出版许可证新出网证(渝)字10号全国400电话 - 免长途话费

Stabilizing mechanism of single-atom catalysts on a defective carbon surface

参考文献(41)

引证文献(1)

耦合文献(57)

用户提示