Autothermal reforming of methane on rhodium catalysts: Microkinetic analysis for model reduction

Marm Dixit; Renika Baruah; Dhrupad Parikh; Sudhanshu Sharma; Atul Bhargav

doi:10.1016/j.compchemeng.2016.03.032

Autothermal reforming of methane on rhodium catalysts: Microkinetic analysis for model reduction

Marm Dixit, Renika Baruah, Dhrupad Parikh, Sudhanshu Sharma, Atul Bhargav

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

11 Scopus citations

Abstract

Methane autothermal reforming has been studied using comprehensive, detailed microkinetic mechanisms, and a hierarchically reduced rate expression has been derived without apriori assumptions. The microkinetic mechanism is adapted from literature and has been validated with reported experimental results. Rate determining steps are elicited by reaction path analysis, partial equilibrium analysis and sensitivity analysis. Results show that methane activation occurs via dissociative adsorption to pyrolysis, while oxidation of the carbon occurs by O(s). Further, the mechanism is reduced through information obtained from the reaction path analysis, which is further substantiated by principal component analysis. A 33% reduction from the full microkinetic mechanism is obtained. One-step rate equation is further derived from the reduced microkinetic mechanism. The results show that this rate equation accurately predicts conversions as well as outlet mole fraction for a wide range of inlet compositions.

Original language	English
Pages (from-to)	149-157
Number of pages	9
Journal	Computers and Chemical Engineering
Volume	89
DOIs	https://doi.org/10.1016/j.compchemeng.2016.03.032
State	Published - Jun 9 2016
Externally published	Yes

Funding

The authors gratefully acknowledge the support received from IIT Gandhinagar, the Ministry of Human Resources, Government of India and the Ministry of Science & Technology (Grant number SR/S3/CE/078/2012 (DST)), Government of India.

Funders	Funder number
IIT Gandhinagar
Ministry of Human Resources
Department of Science and Technology, Ministry of Science and Technology, India
Ministry of Science and Technology of the People's Republic of China	SR/S3/CE/078/2012

Keywords

Autothermal reforming
Methane
Microkinetic
Model reduction
Simulation

Access to Document

10.1016/j.compchemeng.2016.03.032

Cite this

@article{7dc8badb5f8a4b6ebc2ca90c0d9c114a,

title = "Autothermal reforming of methane on rhodium catalysts: Microkinetic analysis for model reduction",

abstract = "Methane autothermal reforming has been studied using comprehensive, detailed microkinetic mechanisms, and a hierarchically reduced rate expression has been derived without apriori assumptions. The microkinetic mechanism is adapted from literature and has been validated with reported experimental results. Rate determining steps are elicited by reaction path analysis, partial equilibrium analysis and sensitivity analysis. Results show that methane activation occurs via dissociative adsorption to pyrolysis, while oxidation of the carbon occurs by O(s). Further, the mechanism is reduced through information obtained from the reaction path analysis, which is further substantiated by principal component analysis. A 33% reduction from the full microkinetic mechanism is obtained. One-step rate equation is further derived from the reduced microkinetic mechanism. The results show that this rate equation accurately predicts conversions as well as outlet mole fraction for a wide range of inlet compositions.",

keywords = "Autothermal reforming, Methane, Microkinetic, Model reduction, Simulation",

author = "Marm Dixit and Renika Baruah and Dhrupad Parikh and Sudhanshu Sharma and Atul Bhargav",

note = "Publisher Copyright: {\textcopyright} 2016 Published by Elsevier Ltd.",

year = "2016",

month = jun,

day = "9",

doi = "10.1016/j.compchemeng.2016.03.032",

language = "English",

volume = "89",

pages = "149--157",

journal = "Computers and Chemical Engineering",

issn = "0098-1354",

publisher = "Elsevier",

}

TY - JOUR

T1 - Autothermal reforming of methane on rhodium catalysts

T2 - Microkinetic analysis for model reduction

AU - Dixit, Marm

AU - Baruah, Renika

AU - Parikh, Dhrupad

AU - Sharma, Sudhanshu

AU - Bhargav, Atul

PY - 2016/6/9

Y1 - 2016/6/9

N2 - Methane autothermal reforming has been studied using comprehensive, detailed microkinetic mechanisms, and a hierarchically reduced rate expression has been derived without apriori assumptions. The microkinetic mechanism is adapted from literature and has been validated with reported experimental results. Rate determining steps are elicited by reaction path analysis, partial equilibrium analysis and sensitivity analysis. Results show that methane activation occurs via dissociative adsorption to pyrolysis, while oxidation of the carbon occurs by O(s). Further, the mechanism is reduced through information obtained from the reaction path analysis, which is further substantiated by principal component analysis. A 33% reduction from the full microkinetic mechanism is obtained. One-step rate equation is further derived from the reduced microkinetic mechanism. The results show that this rate equation accurately predicts conversions as well as outlet mole fraction for a wide range of inlet compositions.

AB - Methane autothermal reforming has been studied using comprehensive, detailed microkinetic mechanisms, and a hierarchically reduced rate expression has been derived without apriori assumptions. The microkinetic mechanism is adapted from literature and has been validated with reported experimental results. Rate determining steps are elicited by reaction path analysis, partial equilibrium analysis and sensitivity analysis. Results show that methane activation occurs via dissociative adsorption to pyrolysis, while oxidation of the carbon occurs by O(s). Further, the mechanism is reduced through information obtained from the reaction path analysis, which is further substantiated by principal component analysis. A 33% reduction from the full microkinetic mechanism is obtained. One-step rate equation is further derived from the reduced microkinetic mechanism. The results show that this rate equation accurately predicts conversions as well as outlet mole fraction for a wide range of inlet compositions.

KW - Autothermal reforming

KW - Methane

KW - Microkinetic

KW - Model reduction

KW - Simulation

UR - http://www.scopus.com/inward/record.url?scp=84962473714&partnerID=8YFLogxK

U2 - 10.1016/j.compchemeng.2016.03.032

DO - 10.1016/j.compchemeng.2016.03.032

M3 - Article

AN - SCOPUS:84962473714

SN - 0098-1354

VL - 89

SP - 149

EP - 157

JO - Computers and Chemical Engineering

JF - Computers and Chemical Engineering

ER -

Autothermal reforming of methane on rhodium catalysts: Microkinetic analysis for model reduction

Abstract

Funding

Keywords

Access to Document

Other files and links

Fingerprint

Cite this