STUDI TEORITIS ADSORPSI, DISOSIASI DAN DIFUSI MOLEKUL HIDROGEN PADA KLUSTER MAGNESIUM TERDOPING PALADIUM MENGGUNAKAN PENDEKATAN DENSITY FUNCTIONAL THEORY (DFT)
In this research, theoretical study of hydrogen molecules adsorption, dissociation and diffusion on magnesium clusters doped palladium using density functional theory (DFT) approximation was performed. Cluster models of Mg are designed following the structure of crystalline Mg hcp (hexagonal close p...
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| Format: | Thesis |
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[Yogyakarta] : Universitas Gadjah Mada
2014
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| author | , LINING HASPIAN , Dr. rer. nat. Ria Armunanto, M.Si |
| author_facet | , LINING HASPIAN , Dr. rer. nat. Ria Armunanto, M.Si |
| author_sort | , LINING HASPIAN |
| collection | UGM |
| description | In this research, theoretical study of hydrogen molecules adsorption, dissociation and diffusion on magnesium clusters doped palladium using density functional theory (DFT) approximation was performed. Cluster models of Mg are designed following the structure of crystalline Mg hcp (hexagonal close packed) with varying sizes, and optimized using B3PW91, PBEPBE and LSDA function of DFT method. Selection of cluster models of Mg was based on the experimental lattice parameters of energy. The cluster models compatibility with the parameters of the interactions model will be studied. The results showed that the Mg model clusters with 36 Mg atoms qualify as a form of magnesium for modeling because it has a prediction lattice energy that comes closest to the experimental results, -27.81 kcal.mol-1, using LSDA function of DFT methods. Doping palladium atoms on the surface of the cluster increases the strength of the interaction of adsorption at on-top position interaction in Pd and interaction adsorption weakened on-top position in Mg, bridge, hcp (hexagonal closed packed) and fcc (face centre cubic). The predicton of activation barrier of H2 dissociation on pure Mg cluster is -38.83 kcal.mol-1 and decreased to 9.56 kcal.mol-1 after the Pd doped. Energy diffusion of H on Mg doped clusters are less negative than the energy diffusion of H on Mg clusters and activation barrier for diffusion of H on pure Mg clusters increased after the Pd doped on |
| first_indexed | 2024-03-13T23:28:17Z |
| format | Thesis |
| id | oai:generic.eprints.org:130215 |
| institution | Universiti Gadjah Mada |
| last_indexed | 2024-03-13T23:28:17Z |
| publishDate | 2014 |
| publisher | [Yogyakarta] : Universitas Gadjah Mada |
| record_format | dspace |
| spelling | oai:generic.eprints.org:1302152016-03-04T07:58:18Z https://repository.ugm.ac.id/130215/ STUDI TEORITIS ADSORPSI, DISOSIASI DAN DIFUSI MOLEKUL HIDROGEN PADA KLUSTER MAGNESIUM TERDOPING PALADIUM MENGGUNAKAN PENDEKATAN DENSITY FUNCTIONAL THEORY (DFT) , LINING HASPIAN , Dr. rer. nat. Ria Armunanto, M.Si ETD In this research, theoretical study of hydrogen molecules adsorption, dissociation and diffusion on magnesium clusters doped palladium using density functional theory (DFT) approximation was performed. Cluster models of Mg are designed following the structure of crystalline Mg hcp (hexagonal close packed) with varying sizes, and optimized using B3PW91, PBEPBE and LSDA function of DFT method. Selection of cluster models of Mg was based on the experimental lattice parameters of energy. The cluster models compatibility with the parameters of the interactions model will be studied. The results showed that the Mg model clusters with 36 Mg atoms qualify as a form of magnesium for modeling because it has a prediction lattice energy that comes closest to the experimental results, -27.81 kcal.mol-1, using LSDA function of DFT methods. Doping palladium atoms on the surface of the cluster increases the strength of the interaction of adsorption at on-top position interaction in Pd and interaction adsorption weakened on-top position in Mg, bridge, hcp (hexagonal closed packed) and fcc (face centre cubic). The predicton of activation barrier of H2 dissociation on pure Mg cluster is -38.83 kcal.mol-1 and decreased to 9.56 kcal.mol-1 after the Pd doped. Energy diffusion of H on Mg doped clusters are less negative than the energy diffusion of H on Mg clusters and activation barrier for diffusion of H on pure Mg clusters increased after the Pd doped on [Yogyakarta] : Universitas Gadjah Mada 2014 Thesis NonPeerReviewed , LINING HASPIAN and , Dr. rer. nat. Ria Armunanto, M.Si (2014) STUDI TEORITIS ADSORPSI, DISOSIASI DAN DIFUSI MOLEKUL HIDROGEN PADA KLUSTER MAGNESIUM TERDOPING PALADIUM MENGGUNAKAN PENDEKATAN DENSITY FUNCTIONAL THEORY (DFT). UNSPECIFIED thesis, UNSPECIFIED. http://etd.ugm.ac.id/index.php?mod=penelitian_detail&sub=PenelitianDetail&act=view&typ=html&buku_id=70630 |
| spellingShingle | ETD , LINING HASPIAN , Dr. rer. nat. Ria Armunanto, M.Si STUDI TEORITIS ADSORPSI, DISOSIASI DAN DIFUSI MOLEKUL HIDROGEN PADA KLUSTER MAGNESIUM TERDOPING PALADIUM MENGGUNAKAN PENDEKATAN DENSITY FUNCTIONAL THEORY (DFT) |
| title | STUDI TEORITIS ADSORPSI, DISOSIASI DAN DIFUSI MOLEKUL HIDROGEN PADA KLUSTER MAGNESIUM TERDOPING PALADIUM MENGGUNAKAN PENDEKATAN DENSITY FUNCTIONAL THEORY (DFT) |
| title_full | STUDI TEORITIS ADSORPSI, DISOSIASI DAN DIFUSI MOLEKUL HIDROGEN PADA KLUSTER MAGNESIUM TERDOPING PALADIUM MENGGUNAKAN PENDEKATAN DENSITY FUNCTIONAL THEORY (DFT) |
| title_fullStr | STUDI TEORITIS ADSORPSI, DISOSIASI DAN DIFUSI MOLEKUL HIDROGEN PADA KLUSTER MAGNESIUM TERDOPING PALADIUM MENGGUNAKAN PENDEKATAN DENSITY FUNCTIONAL THEORY (DFT) |
| title_full_unstemmed | STUDI TEORITIS ADSORPSI, DISOSIASI DAN DIFUSI MOLEKUL HIDROGEN PADA KLUSTER MAGNESIUM TERDOPING PALADIUM MENGGUNAKAN PENDEKATAN DENSITY FUNCTIONAL THEORY (DFT) |
| title_short | STUDI TEORITIS ADSORPSI, DISOSIASI DAN DIFUSI MOLEKUL HIDROGEN PADA KLUSTER MAGNESIUM TERDOPING PALADIUM MENGGUNAKAN PENDEKATAN DENSITY FUNCTIONAL THEORY (DFT) |
| title_sort | studi teoritis adsorpsi disosiasi dan difusi molekul hidrogen pada kluster magnesium terdoping paladium menggunakan pendekatan density functional theory dft |
| topic | ETD |
| work_keys_str_mv | AT lininghaspian studiteoritisadsorpsidisosiasidandifusimolekulhidrogenpadaklustermagnesiumterdopingpaladiummenggunakanpendekatandensityfunctionaltheorydft AT drrernatriaarmunantomsi studiteoritisadsorpsidisosiasidandifusimolekulhidrogenpadaklustermagnesiumterdopingpaladiummenggunakanpendekatandensityfunctionaltheorydft |