Initial reaction mechanism on the atomic layer deposition of platinum on a graphene surface: A density functional theory study

被引：6

作者：

Mohlala, Lesego M. ^{[1
]}

Jen, Tien-Chien ^{[2
]}

Olubambi, Peter A. ^{[1
,3
]}

机构：

[1] Univ Johannesburg, Dept Met Engn, ZA-2006 Johannesburg, Doornfontein, South Africa

[2] Univ Johannesburg, Dept Mech Engn Sci, ZA-2006 Johannesburg, Auckland Park, South Africa

[3] Univ Johannesburg, Sch Min Met & Chem Engn, Ctr Nanoengn & Tribocorros, ZA-2006 Johannesburg, Doornfontein, South Africa

来源：

2ND INTERNATIONAL CONFERENCE ON SUSTAINABLE MATERIALS PROCESSING AND MANUFACTURING (SMPM 2019) | 2019年 / 35卷

基金：

新加坡国家研究基金会;

关键词：

ALD; DFT; finite temperature; graphene; Platinum catalyst; ALUMINA;

D O I：

10.1016/j.promfg.2019.06.083

中图分类号：

X [环境科学、安全科学];

学科分类号：

08 ; 0830 ;

摘要：

The atomic layer deposition (ALD) of platinum on carbon supports has been studied extensively due to the wide potential application in microelectronics and catalysis. The initial reaction mechanism of atomic layer deposited platinum on a hydroxylated graphene surface has been investigated using density functional theory (DFT). Methylcyclopentadienyl trimethylplatinum (MeCpPtMe3) and molecular oxygen were adopted as precursors. In addition, finite temperature calculations were performed to investigate the effect of process conditions. The free energies were calculated at temperatures 200 degrees C and 300 degrees C with pressure of 1Pa. The results obtained from the simulations were compared and correlated with available literature. (C) 2019 The Authors. Published by Elsevier B.V. Peer-review under responsibility of the organizing committee of SMPM 2019.

引用

页码：1250 / 1255

页数：6

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