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

Lesego M. Mohlala; Tien Chien Jen; Peter A. Olubambi

doi:10.1016/j.promfg.2019.06.083

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

Lesego M. Mohlala, Tien Chien Jen, Peter A. Olubambi

University of Johannesburg

Research output: Contribution to journal › Conference article › peer-review

5 Citations (Scopus)

Abstract

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°C and 300°C with pressure of 1Pa. The results obtained from the simulations were compared and correlated with available literature.

Original language	English
Pages (from-to)	1250-1255
Number of pages	6
Journal	Procedia Manufacturing
Volume	35
DOIs	https://doi.org/10.1016/j.promfg.2019.06.083
Publication status	Published - 2019
Event	2nd International Conference on Sustainable Materials Processing and Manufacturing, SMPM 2019 - Sun City, South Africa Duration: 8 Mar 2019 → 10 Mar 2019

Keywords

ALD
DFT
Finite temperature
Graphene
Platinum catalyst

ASJC Scopus subject areas

Artificial Intelligence
Industrial and Manufacturing Engineering

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10.1016/j.promfg.2019.06.083

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

abstract = "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°C and 300°C with pressure of 1Pa. The results obtained from the simulations were compared and correlated with available literature.",

keywords = "ALD, DFT, Finite temperature, Graphene, Platinum catalyst",

author = "Mohlala, {Lesego M.} and Jen, {Tien Chien} and Olubambi, {Peter A.}",

note = "Publisher Copyright: {\textcopyright} 2019 The Authors. Published by Elsevier B.V. Peer-review under responsibility of the organizing committee of SMPM.; 2nd International Conference on Sustainable Materials Processing and Manufacturing, SMPM 2019 ; Conference date: 08-03-2019 Through 10-03-2019",

year = "2019",

doi = "10.1016/j.promfg.2019.06.083",

language = "English",

volume = "35",

pages = "1250--1255",

journal = "Procedia Manufacturing",

issn = "2351-9789",

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T1 - Initial reaction mechanism on the atomic layer deposition of platinum on a graphene surface

T2 - 2nd International Conference on Sustainable Materials Processing and Manufacturing, SMPM 2019

AU - Mohlala, Lesego M.

AU - Jen, Tien Chien

AU - Olubambi, Peter A.

PY - 2019

Y1 - 2019

N2 - 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°C and 300°C with pressure of 1Pa. The results obtained from the simulations were compared and correlated with available literature.

AB - 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°C and 300°C with pressure of 1Pa. The results obtained from the simulations were compared and correlated with available literature.

KW - ALD

KW - DFT

KW - Finite temperature

KW - Graphene

KW - Platinum catalyst

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U2 - 10.1016/j.promfg.2019.06.083

DO - 10.1016/j.promfg.2019.06.083

M3 - Conference article

AN - SCOPUS:85072392125

SN - 2351-9789

VL - 35

SP - 1250

EP - 1255

JO - Procedia Manufacturing

JF - Procedia Manufacturing

Y2 - 8 March 2019 through 10 March 2019

ER -

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

Abstract

Keywords

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