Studi Teori Fungsional Kerapatan pada Penentuan Jalur Reaksi Pemecahan H2O di Atas Permukaan PtMo(111)

Risalah Fisika Pub Date : 2019-09-24 DOI:10.35895/rf.v3i2.156

Dian Bayuaji, Wahyu Tri Cahyanto, R. F. Abdullatif

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Abstract

Abstrak – Telah dilakukan penelitian terkait simulasi kuantum untuk pemecahan molekul air (H 2 O) pada permukaan PtMo(111) berbasis Density Functional Theory (DFT). Penelitian ini dilakukan untuk mengetahui jalur reaksi yang paling efektif dalam proses pemecahan H 2 O dan mekanisme reaksinya. Hasil perhitungan menunjukkan bahwa jalur yang paling mungkin untuk pemecahan H 2 O ads menjadi H ads dan OH ads adalah pergerakan H dari posisi H 2 O di top Mo2 ke situs HCP Pt41-Mo2-Pt42 , dilanjutkan ke situs FCC Pt42-Mo2-Pt46 , kemudian ke situs bridge Pt42-Pt46 , terus ke situs HCP Pt42-Pt43-Pt46 , dan berakhir di situs FCC Pt38-Pt42-Pt43. Posisi OH ads berada di top Mo2. Adapun energi aktivasi yang diperlukan untuk memecah H 2 O sebesar 0,68 eV. Selanjutnya, mekanisme reaksi pemecahan H 2 O dibahas dengan analisis struktur geometri dari adsorpsi H 2 O di situs yang bersesuaian dengan jalannya reaksi. Kata kunci: pemecahan H 2 O, DFT, PtMo(111), energi aktivasi, mekanisme reaksi Abstract – Quantum simulation studies for the decomposition of water molecules (H 2 O) on the surface of PtMo (111) based on the density functional theory (DFT) were performed. This study was conducted to determine the most preferred pathways of the H 2 O dissociation process and its reaction mechanism. The calculation results show that the most preferential pathway to decompose H 2 O ads into H ads and OH ads is the movement of H from the original position of adsorbed H 2 O atop Mo2 to the HCP Pt41-Mo2-Pt42 site, then to the FCC Pt42-Mo2-Pt46 and then to the bridge site of neighboring Pt42-Pt46 atoms followed by HCP Pt42-Pt43-Pt46 site and terminate at the FCC Pt38-Pt42-Pt43 site. The position of OH ads remains on top of Mo2. The activation energy required to break H 2 O is 0.68 eV. In addition, the reaction mechanism for H 2 O dissociation is discussed by analyzing the adsorption geometriy corresponding to the each sites of reaction paths. Key words: dissociation of H 2 O, DFT, PtMo(111), activation energy, reaction mechanism

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PtMo表面H2O裂变路径上的功能密度理论研究(111)

抽象——已经在基于DFT的PtMo表面进行了关于水分子分解的量子模拟研究。本研究旨在确定H - 2 - O的反应通路和反应机制中最有效的反应途径。计算结果表明,最有可能的解决路径2 H O H和哦表达式表达式表达式是H H的位置2 O运动网站top Mo2到HCP Pt41-Mo2-Pt42, FCC网站Pt42-Mo2-Pt46,然后继续到网站Pt42-Pt46打桥牌,继续往HCP Pt42-Pt43-Pt46, FCC在网站Pt38-Pt42-Pt43结束。哦，头的位置是最高的Mo2。至于需要的激活能量，以0.68 eV的大小分解H 2 O。此外，H - 2 - O反应机制通过分析与反应路径一致的地点H - 2 - O导体的几何结构进行讨论。关键字:H 2 O、DFT、PtMo破解、能量激活、抽象反应机制——基于确定事实的机制PtMo表面的量子模拟研究。这项研究是为了确定h2 - O程序和其反应机制最受欢迎的方式。《calculation results秀的那个最优惠pathway to decompose H 2 O进H表达式表达式和运动》哦表达式是H从adsorbed H之独创的位置2 O atop Mo2 HCP》Pt41-Mo2-Pt42 site,然后《FCC Pt42-Mo2-Pt46然后neighboring之桥》site Pt42-Pt46原子跟着由HCP Pt42-Pt43-Pt46 site和terminate at The FCC Pt38-Pt42-Pt43 site。哦，头的位置仍然是Mo2的顶部。激活的能量要求折断H 2 O等于0。68 eV。另外，分析每一种可用的几何特征与每一种反应路径都有关联的反应机制使H - 2 - O的重复机制变得不一致。关键字:分离H 2 O, DFT, PtMo(111)，激活能量，反应机制

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