Developing ReaxFF to Visit CO Adsorption and Dissociation on Iron Surfaces

Kuan Lu; Yurong He; Chun Fang Huo; Wen Ping Guo; Qing Peng; Yong Yang; Yong Wang Li; Xiao Dong Wen

doi:10.1021/acs.jpcc.8b10427

Developing ReaxFF to Visit CO Adsorption and Dissociation on Iron Surfaces

Kuan Lu
, Yurong He
, Chun Fang Huo^*
, Wen Ping Guo
, Qing Peng
, Yong Yang
, Yong Wang Li
, Xiao Dong Wen

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

19 Scopus citations

Abstract

We parameterize the ReaxFF potential, namely, RPOFeCO-2018, with substantial trainsets from first-principles calculations for modeling the chemical reactions in Fe/C/O systems using molecular dynamics simulations. We validate the new potential with the adsorption and dissociation of CO and C-C coupling, which has also considered the lateral interaction between adsorbed molecules. Using the new potential, we explored the structure-activity relationship between different iron surfaces and the adsorption or dissociation of CO. We find that the Fe(110) surface is inert for CO activation at the initial stage but keeps the high activity to CO dissociation in the long run compared with other surfaces including Fe(310) surface. Our results suggest the widely promising applications of the newly developed RPOFeCO-2018 reactive potential.

Original language	English
Pages (from-to)	27582-27589
Number of pages	8
Journal	Journal of Physical Chemistry C
Volume	122
Issue number	48
DOIs	https://doi.org/10.1021/acs.jpcc.8b10427
State	Published - 6 Dec 2018
Externally published	Yes

Bibliographical note

Publisher Copyright:
© 2018 American Chemical Society.

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
General Energy
Physical and Theoretical Chemistry
Surfaces, Coatings and Films

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Cite this

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title = "Developing ReaxFF to Visit CO Adsorption and Dissociation on Iron Surfaces",

abstract = "We parameterize the ReaxFF potential, namely, RPOFeCO-2018, with substantial trainsets from first-principles calculations for modeling the chemical reactions in Fe/C/O systems using molecular dynamics simulations. We validate the new potential with the adsorption and dissociation of CO and C-C coupling, which has also considered the lateral interaction between adsorbed molecules. Using the new potential, we explored the structure-activity relationship between different iron surfaces and the adsorption or dissociation of CO. We find that the Fe(110) surface is inert for CO activation at the initial stage but keeps the high activity to CO dissociation in the long run compared with other surfaces including Fe(310) surface. Our results suggest the widely promising applications of the newly developed RPOFeCO-2018 reactive potential.",

author = "Kuan Lu and Yurong He and Huo, \{Chun Fang\} and Guo, \{Wen Ping\} and Qing Peng and Yong Yang and Li, \{Yong Wang\} and Wen, \{Xiao Dong\}",

note = "Publisher Copyright: {\textcopyright} 2018 American Chemical Society.",

year = "2018",

month = dec,

day = "6",

doi = "10.1021/acs.jpcc.8b10427",

language = "English",

volume = "122",

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journal = "Journal of Physical Chemistry C",

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TY - JOUR

T1 - Developing ReaxFF to Visit CO Adsorption and Dissociation on Iron Surfaces

AU - Lu, Kuan

AU - He, Yurong

AU - Huo, Chun Fang

AU - Guo, Wen Ping

AU - Peng, Qing

AU - Yang, Yong

AU - Li, Yong Wang

AU - Wen, Xiao Dong

PY - 2018/12/6

Y1 - 2018/12/6

N2 - We parameterize the ReaxFF potential, namely, RPOFeCO-2018, with substantial trainsets from first-principles calculations for modeling the chemical reactions in Fe/C/O systems using molecular dynamics simulations. We validate the new potential with the adsorption and dissociation of CO and C-C coupling, which has also considered the lateral interaction between adsorbed molecules. Using the new potential, we explored the structure-activity relationship between different iron surfaces and the adsorption or dissociation of CO. We find that the Fe(110) surface is inert for CO activation at the initial stage but keeps the high activity to CO dissociation in the long run compared with other surfaces including Fe(310) surface. Our results suggest the widely promising applications of the newly developed RPOFeCO-2018 reactive potential.

AB - We parameterize the ReaxFF potential, namely, RPOFeCO-2018, with substantial trainsets from first-principles calculations for modeling the chemical reactions in Fe/C/O systems using molecular dynamics simulations. We validate the new potential with the adsorption and dissociation of CO and C-C coupling, which has also considered the lateral interaction between adsorbed molecules. Using the new potential, we explored the structure-activity relationship between different iron surfaces and the adsorption or dissociation of CO. We find that the Fe(110) surface is inert for CO activation at the initial stage but keeps the high activity to CO dissociation in the long run compared with other surfaces including Fe(310) surface. Our results suggest the widely promising applications of the newly developed RPOFeCO-2018 reactive potential.

UR - https://www.scopus.com/pages/publications/85057566844

U2 - 10.1021/acs.jpcc.8b10427

DO - 10.1021/acs.jpcc.8b10427

M3 - Article

AN - SCOPUS:85057566844

SN - 1932-7447

VL - 122

SP - 27582

EP - 27589

JO - Journal of Physical Chemistry C

JF - Journal of Physical Chemistry C

IS - 48

ER -

Developing ReaxFF to Visit CO Adsorption and Dissociation on Iron Surfaces

Abstract

Bibliographical note

ASJC Scopus subject areas

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