Development of a ReaxFF Reactive Force Field for Pt/Cl Systems with Application to Platinum Metal Etching with Chlorine and Hydrogen Chloride Gases
In this study, we present the development of a ReaxFF Pt/Cl/H reactive force field designed to elucidate the etching process by Cl for Pt surfaces. The ReaxFF force field parameters were optimized based on a quantum mechanical training set, which included adsorption energies of Cl and dissociation o...
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Veröffentlicht in: | The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2024-09, Vol.128 (38), p.8232-8243 |
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container_title | The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory |
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creator | Talkhoncheh, Mahdi Khajeh Shin, Yun Kyung Kim, Junseok Jahanmahin, Omid Fichthorn, Kristen van Duin, Adri C.T. |
description | In this study, we present the development of a ReaxFF Pt/Cl/H reactive force field designed to elucidate the etching process by Cl for Pt surfaces. The ReaxFF force field parameters were optimized based on a quantum mechanical training set, which included adsorption energies of Cl and dissociation of HCl on Pt(100) and Pt(111) surfaces, energy/volume relations of PtCl2 crystals, and Cl diffusion on Pt(100) and Pt(111) surfaces. The predictive capability of the force field was further established through molecular dynamics simulations, which investigated the interactions of Cl2 and HCl molecules with the (100) and (111) surfaces of c-Pt crystalline solid slabs. A comparative analysis revealed that the Pt (100) surface exhibited higher susceptibility to chlorination and etching, leading to a more dominant removal of surface Pt atoms, whereas the Pt (111) surface showed greater resistance to these processes. This resistance impeded the access of Cl atoms to the Pt surface, resulting in a slower formation of Pt x Cl y molecules. The etching ratios between HCl and Cl2 were compared with experimental results, yielding satisfactory agreement. This indicates that the developed ReaxFF protocol serves as a valuable tool for studying atomistic-scale details of the etching process in platinum metal systems. |
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The ReaxFF force field parameters were optimized based on a quantum mechanical training set, which included adsorption energies of Cl and dissociation of HCl on Pt(100) and Pt(111) surfaces, energy/volume relations of PtCl2 crystals, and Cl diffusion on Pt(100) and Pt(111) surfaces. The predictive capability of the force field was further established through molecular dynamics simulations, which investigated the interactions of Cl2 and HCl molecules with the (100) and (111) surfaces of c-Pt crystalline solid slabs. A comparative analysis revealed that the Pt (100) surface exhibited higher susceptibility to chlorination and etching, leading to a more dominant removal of surface Pt atoms, whereas the Pt (111) surface showed greater resistance to these processes. This resistance impeded the access of Cl atoms to the Pt surface, resulting in a slower formation of Pt x Cl y molecules. The etching ratios between HCl and Cl2 were compared with experimental results, yielding satisfactory agreement. This indicates that the developed ReaxFF protocol serves as a valuable tool for studying atomistic-scale details of the etching process in platinum metal systems.</description><identifier>ISSN: 1089-5639</identifier><identifier>ISSN: 1520-5215</identifier><identifier>EISSN: 1520-5215</identifier><identifier>DOI: 10.1021/acs.jpca.4c01708</identifier><identifier>PMID: 39255462</identifier><language>eng</language><publisher>United States: American Chemical Society</publisher><subject>A: New Tools and Methods in Experiment and Theory</subject><ispartof>The journal of physical chemistry. 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A, Molecules, spectroscopy, kinetics, environment, & general theory</title><addtitle>J. Phys. Chem. A</addtitle><description>In this study, we present the development of a ReaxFF Pt/Cl/H reactive force field designed to elucidate the etching process by Cl for Pt surfaces. The ReaxFF force field parameters were optimized based on a quantum mechanical training set, which included adsorption energies of Cl and dissociation of HCl on Pt(100) and Pt(111) surfaces, energy/volume relations of PtCl2 crystals, and Cl diffusion on Pt(100) and Pt(111) surfaces. The predictive capability of the force field was further established through molecular dynamics simulations, which investigated the interactions of Cl2 and HCl molecules with the (100) and (111) surfaces of c-Pt crystalline solid slabs. A comparative analysis revealed that the Pt (100) surface exhibited higher susceptibility to chlorination and etching, leading to a more dominant removal of surface Pt atoms, whereas the Pt (111) surface showed greater resistance to these processes. This resistance impeded the access of Cl atoms to the Pt surface, resulting in a slower formation of Pt x Cl y molecules. The etching ratios between HCl and Cl2 were compared with experimental results, yielding satisfactory agreement. This indicates that the developed ReaxFF protocol serves as a valuable tool for studying atomistic-scale details of the etching process in platinum metal systems.</description><subject>A: New Tools and Methods in Experiment and Theory</subject><issn>1089-5639</issn><issn>1520-5215</issn><issn>1520-5215</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2024</creationdate><recordtype>article</recordtype><recordid>eNp1kc1u3CAUhVHVqEnT7ruqWHZRTwAbY5bRNJNEStWoP2uLgesMEQYXcJJ5jr5wmc6ku2y4R_CdI3EPQh8oWVDC6JnSaXE_abVoNKGCdK_QCeWMVJxR_rpo0smKt7U8Rm9TuieE0Jo1b9BxLRnnTctO0J8v8AAuTCP4jMOAFf4O6mm12g2d7QPgVYi6nBacwUOI-DafLR3-sU0ZxoQfbd7g82lyVqtsg8c54FtXpJ9H_BWycvgi6431d3t0uXEhWg9YeYOvtiaGO_CHWwP4UiVI79DRoFyC94d5in6tLn4ur6qbb5fXy_ObSjEqc6WoAdOxRhDSmIYpseYEqByGNZV124FsRdFKr2tFWym4MFqJmnemvDWCk_oUfdrnTjH8niHlfrRJg3PKQ5hTX5cdd0JIUheU7FEdQ0oRhn6KdlRx21PS76roSxX9ror-UEWxfDykz-sRzH_D8-4L8HkP_LOGOfry2Zfz_gJez5YG</recordid><startdate>20240926</startdate><enddate>20240926</enddate><creator>Talkhoncheh, Mahdi Khajeh</creator><creator>Shin, Yun Kyung</creator><creator>Kim, Junseok</creator><creator>Jahanmahin, Omid</creator><creator>Fichthorn, Kristen</creator><creator>van Duin, Adri C.T.</creator><general>American Chemical Society</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope><orcidid>https://orcid.org/0000-0001-7398-7094</orcidid><orcidid>https://orcid.org/0000-0002-4256-714X</orcidid><orcidid>https://orcid.org/0000-0002-5271-4879</orcidid><orcidid>https://orcid.org/0000-0002-3478-4945</orcidid><orcidid>https://orcid.org/0000-0001-8198-001X</orcidid></search><sort><creationdate>20240926</creationdate><title>Development of a ReaxFF Reactive Force Field for Pt/Cl Systems with Application to Platinum Metal Etching with Chlorine and Hydrogen Chloride Gases</title><author>Talkhoncheh, Mahdi Khajeh ; Shin, Yun Kyung ; Kim, Junseok ; Jahanmahin, Omid ; Fichthorn, Kristen ; van Duin, Adri C.T.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-a219t-a1ded8247004d42a7b50e19ffb19368e967ffbacb3a169757dca7358d68e47503</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2024</creationdate><topic>A: New Tools and Methods in Experiment and Theory</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Talkhoncheh, Mahdi Khajeh</creatorcontrib><creatorcontrib>Shin, Yun Kyung</creatorcontrib><creatorcontrib>Kim, Junseok</creatorcontrib><creatorcontrib>Jahanmahin, Omid</creatorcontrib><creatorcontrib>Fichthorn, Kristen</creatorcontrib><creatorcontrib>van Duin, Adri C.T.</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><jtitle>The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Talkhoncheh, Mahdi Khajeh</au><au>Shin, Yun Kyung</au><au>Kim, Junseok</au><au>Jahanmahin, Omid</au><au>Fichthorn, Kristen</au><au>van Duin, Adri C.T.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Development of a ReaxFF Reactive Force Field for Pt/Cl Systems with Application to Platinum Metal Etching with Chlorine and Hydrogen Chloride Gases</atitle><jtitle>The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory</jtitle><addtitle>J. Phys. Chem. A</addtitle><date>2024-09-26</date><risdate>2024</risdate><volume>128</volume><issue>38</issue><spage>8232</spage><epage>8243</epage><pages>8232-8243</pages><issn>1089-5639</issn><issn>1520-5215</issn><eissn>1520-5215</eissn><abstract>In this study, we present the development of a ReaxFF Pt/Cl/H reactive force field designed to elucidate the etching process by Cl for Pt surfaces. The ReaxFF force field parameters were optimized based on a quantum mechanical training set, which included adsorption energies of Cl and dissociation of HCl on Pt(100) and Pt(111) surfaces, energy/volume relations of PtCl2 crystals, and Cl diffusion on Pt(100) and Pt(111) surfaces. The predictive capability of the force field was further established through molecular dynamics simulations, which investigated the interactions of Cl2 and HCl molecules with the (100) and (111) surfaces of c-Pt crystalline solid slabs. A comparative analysis revealed that the Pt (100) surface exhibited higher susceptibility to chlorination and etching, leading to a more dominant removal of surface Pt atoms, whereas the Pt (111) surface showed greater resistance to these processes. This resistance impeded the access of Cl atoms to the Pt surface, resulting in a slower formation of Pt x Cl y molecules. The etching ratios between HCl and Cl2 were compared with experimental results, yielding satisfactory agreement. 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title | Development of a ReaxFF Reactive Force Field for Pt/Cl Systems with Application to Platinum Metal Etching with Chlorine and Hydrogen Chloride Gases |
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