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Effect of Hidoxyl Substitution on Cobalt Phthalocyanine as Catalyst for Oxygen Reduction Reaction Using DFT Method

Indonesian Journal of Chemical Science · Vol. 10 No. 3 (2021) · hlm. 179–187

DOI
10.15294/ijcs.v10i3.51605
ISSN
2502-6844, 2252-6951
Terbit
2021-11-29
Penerbit
Universitas Negeri Semarang
Bahasa
eng

Abstrak

Oxygen Reduction Reaction (ORR) is an important reaction in the cathode and the main limiting factor of performance for fuel cells. The process of dioxygen (O2) reduction is not easy, due to its electronic configuration and high activation energy barrier, thus ORR needs to be catalyzed. Today there have been many developed catalysts such as phthalocyanine metal. CoPc compounds modified with hydrogen atoms are substituted by the OH group into CoPc(OH)16 to increase the activity of catalysts and the stability of the molecular structure of these catalysts in ORR applications. The purpose of the study was to explain the ORR reaction path in CoPc(OH)16 molecule, calculate DFT calculations using Material Studio software with DMol3 modules, PBE and PW91 exchange-correlation functions, and DNP basis set to determine structure optimization, with adsorption energy of O2, H2O, OH, H2O2, and H2O molecules on the surface of CoPc(OH)16 molecules. The results of CoPc(OH)16 optimization cause an increase in electron affinity values, decrease chemical hardness values, increase molecular reactivity and also increase binding energy between atoms. While adsorption results by CoPc(OH)16 amplify O2 adsorption energy and H2O2 adsorption energy, weakening OH adsorption energy. Through optimization results during the adsorption process also proves the CoPc(OH)16 catalyst through the two-electron reduction pathway in the ORR process. Calculations using the PW91 function produce lower adsorption energy than the PBE function, so the calculation using the PW91 function is better.

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  • State University of Semarang
  • Universiti Teknologi MARA
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Rekan penulisOrganisasiArtikel bersama
Agung Tri PrasetyaState University of Semarang6
Endang SusilaningsihState University of Semarang5
Sri HaryaniAfiliasi tidak diketahui4
Harjono HarjonoAfiliasi tidak diketahui3
Kasmadi Imam SupardiState University of Semarang3
Subiyanto HadisaputroAfiliasi tidak diketahui3
Nanik WijayatiState University of Semarang2
Sudarmin SudarminAfiliasi tidak diketahui2
Sri Susilogati SumartiState University of Semarang2
Nuni WidiartiState University of Semarang2
Cepi KurniawanState University of Semarang1
M. DhiyaulkhaqState University of Semarang1
D. NasekhahAfiliasi tidak diketahui1
M. H. IsmailUniversiti Teknologi MARA1
Novi Ratna DewiState University of Semarang1
Mahfud SyahroniAfiliasi tidak diketahui1
Siti Herlina DewiState University of Semarang1
Eko Budi SusatyaAfiliasi tidak diketahui1
Norma EralitaAfiliasi tidak diketahui1
Rr. S.E PujiastutiAfiliasi tidak diketahui1
Yosephine Debbie DamayantiAfiliasi tidak diketahui1
Willy Tirza EdenAfiliasi tidak diketahui1
M. Kholid Baror AbadiAfiliasi tidak diketahui1
Zalfa Dwirakhma SaharaniAfiliasi tidak diketahui1
Istijabah MufsirohAfiliasi tidak diketahui1
Olin Amin SuryanaAfiliasi tidak diketahui1
Saptorini SaptoriniAfiliasi tidak diketahui1
Nur'aini MuharomahAfiliasi tidak diketahui1
Ersanghono KusumaAfiliasi tidak diketahui1
Muhammad FadloliAfiliasi tidak diketahui1
Sigit PriatmokoState University of Semarang1
Nurkintan ApriliaAfiliasi tidak diketahui1
Lies LestariningtiasAfiliasi tidak diketahui1
Nanda Ayu LestariAfiliasi tidak diketahui1
Riska SetiyoningtyasAfiliasi tidak diketahui1
Harris AfriantonoAfiliasi tidak diketahui1
Ita MawaddahAfiliasi tidak diketahui1
Zerlinda FebrianaAfiliasi tidak diketahui1

Afiliasi berasal dari OpenAlex; metadata OAI-PMH jurnal tidak memuatnya. Penulis tanpa ID OpenAlex dicocokkan berdasarkan nama, sehingga dua orang bisa tergabung atau satu orang bisa terpisah.

Sumber metadata: OAI-PMH (metadata jurnal) https://journal.unnes.ac.id/sju/index.php/ijcs/oai, pertama di-harvest 5 Nov 2026, terakhir terlihat 5 Nov 2026.
Metadata asli (oai_dc) 
<oai_dc:dc xmlns="http://www.openarchives.org/OAI/2.0/" xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/  http://www.openarchives.org/OAI/2.0/oai_dc.xsd">
	<dc:title xml:lang="en-US">Effect of Hidoxyl Substitution on Cobalt Phthalocyanine as Catalyst for Oxygen Reduction Reaction Using DFT Method</dc:title>
	<dc:creator>Wulandari, Hepi</dc:creator>
	<dc:creator>Kasmui, Kasmui</dc:creator>
	<dc:description xml:lang="en-US">Oxygen Reduction Reaction (ORR) is an important reaction in the cathode and the main limiting factor of performance for fuel cells. The process of dioxygen (O2) reduction is not easy, due to its electronic configuration and high activation energy barrier, thus ORR needs to be catalyzed. Today there have been many developed catalysts such as phthalocyanine metal. CoPc compounds modified with hydrogen atoms are substituted by the OH group into CoPc(OH)16 to increase the activity of catalysts and the stability of the molecular structure of these catalysts in ORR applications. The purpose of the study was to explain the ORR reaction path in CoPc(OH)16 molecule, calculate DFT calculations using Material Studio software with DMol3 modules, PBE and PW91 exchange-correlation functions, and DNP basis set to determine structure optimization, with adsorption energy of O2, H2O, OH, H2O2, and H2O molecules on the surface of CoPc(OH)16 molecules. The results of CoPc(OH)16 optimization cause an increase in electron affinity values, decrease chemical hardness values, increase molecular reactivity and also increase binding energy between atoms. While adsorption results by CoPc(OH)16 amplify O2 adsorption energy and H2O2 adsorption energy, weakening OH adsorption energy. Through optimization results during the adsorption process also proves the CoPc(OH)16 catalyst through the two-electron reduction pathway in the ORR process. Calculations using the PW91 function produce lower adsorption energy than the PBE function, so the calculation using the PW91 function is better.</dc:description>
	<dc:publisher xml:lang="en-US">Universitas Negeri Semarang</dc:publisher>
	<dc:date>2021-11-29</dc:date>
	<dc:type>info:eu-repo/semantics/article</dc:type>
	<dc:type>info:eu-repo/semantics/publishedVersion</dc:type>
	<dc:type xml:lang="en-US">Peer-reviewed Article</dc:type>
	<dc:format>application/pdf</dc:format>
	<dc:identifier>https://journal.unnes.ac.id/sju/ijcs/article/view/51605</dc:identifier>
	<dc:identifier>10.15294/ijcs.v10i3.51605</dc:identifier>
	<dc:source xml:lang="en-US">Indonesian Journal of Chemical Science; Vol 10 No 3 (2021); 179-187</dc:source>
	<dc:source>2502-6844</dc:source>
	<dc:source>2252-6951</dc:source>
	<dc:source>10.15294/ijcs.v10i3</dc:source>
	<dc:language>eng</dc:language>
	<dc:relation>https://journal.unnes.ac.id/sju/ijcs/article/view/51605/20423</dc:relation>
	<dc:rights xml:lang="en-US">Copyright (c) 2021 Indonesian Journal of Chemical Science</dc:rights>
</oai_dc:dc>