Effective methane conversion to methanol on bi-functional graphene-oxide-supported platinum nanoclusters (Pt-5) - a DFT study

Chang Chun-Chih; Liu Chi-You; Sun Ying-Chieh

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Effective methane conversion to methanol on bi-functional graphene-oxide-supported platinum nanoclusters (Pt-5) - a DFT study

机译：双官能石墨烯 - 氧化铂 - 氧化铂纳米能器（PT-5）对甲醇的有效甲烷转化 - DFT研究

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Nowadays identifying a high-performance catalyst for converting methane to methanol is crucial because methanol serves as an excellent energy source and has wide chemical applications. In the present study, we used DFT, a computational chemistry method, to investigate the reaction mechanism of methanol production by conversion of methane on Pt-5 nanoparticles supported on graphene oxide (GO) substrates. Computational results predicted that the Pt-5/GO system exhibits excellent catalysis efficiency, compared with those of the previously examined Pt-2/GO and Pt2O2/GO systems. Energetics of examined molecular species and the reaction mechanism showed that the Pt-5/GO system exhibits high stability in this catalysis reaction and catalyzes the reaction efficiently. Moreover, between the two investigated surfaces GO and UGO, GO performed better and should be a promising catalyst support to convert methane into methanol.

机译：如今，鉴定用于将甲烷转化为甲醇的高性能催化剂至关重要，因为甲醇用作优异的能源并具有宽的化学应用。在本研究中，我们使用DFT，计算化学方法，研究甲醇生产的反应机理通过在石墨烯氧化物（GO）底物上负载的Pt-5纳米粒子上转化。计算结果预测，与先前检查的PT-2 / GO和PT2O2 / GO系统相比，PT-5 / GO系统表现出优异的崩解效率。检查分子物种的能量学和反应机制表明，PT-5 / GO系统在该催化反应中表现出高稳定性，并有效地催化反应。此外，在两种研究的表面之间，去和UgO之间，更好地进行，并且应该是将甲烷转化为甲醇的有希望的催化剂载体。

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《Physical chemistry chemical physics: PCCP》 |2020年第9期|共7页
作者
Chang Chun-Chih; Liu Chi-You; Sun Ying-Chieh;
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作者单位

Chinese Culture Univ Dept Chem &

Mat Engn 55 Hwa Kang Rd Taipei 11114 Taiwan;

Natl Taiwan Normal Univ Dept Chem 88 Sect 4 Tingchow Rd Taipei 116 Taiwan;

Natl Taiwan Normal Univ Dept Chem 88 Sect 4 Tingchow Rd Taipei 116 Taiwan;

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正文语种 eng
中图分类物理学;化学;
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1. Effective methane conversion to methanol on bi-functional graphene-oxide-supported platinum nanoclusters (Pt-5) - a DFT study [J] . Chang Chun-Chih, Liu Chi-You, Sun Ying-Chieh Physical chemistry chemical physics: PCCP . 2020,第9期

机译：双官能石墨烯 - 氧化铂 - 氧化铂纳米能器（PT-5）对甲醇的有效甲烷转化 - DFT研究
2. DFT Study on the Catalytic Activity of ALD-Grown Diiron Oxide Nanoclusters for Partial Oxidation of Methane to Methanol [J] . Barona Melissa, Gaggioli Carlo Alberto, Gagliardi Laura, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2020,第8期

机译：ALD生长二氧化物氧化物纳米能催化活性的DFT研究甲烷部分氧化甲醇
3. Toward improving CO2 dissociation and conversion to methanol via CO-hydrogenation on Cu(100) surface by introducing embedded Co nanoclusters as promoters: A DFT study [J] . Qiu Mei, Tao Huilin, Li Yali, Applied Surface Science . 2018,第ptaa期

机译：通过引入嵌入的钴纳米团簇作为促进剂，通过在Cu（100）表面上进行CO加氢来改善CO2的离解和转化为甲醇：DFT研究
4. SELECTIVE OXIDATION OF METHANE TO METHANOL OVER CATALYTIC Fe-ZSM-5 ZEOLITE: A DFT (M06-L) STUDY [C] . Bundet Boekfa, Thana Maihom, Sippakorn Wannakao American Chemical Society National Meeting . 2012

机译：催化Fe-ZSM-5沸石在催化Fe-ZSM-5沸石中的选择性氧化甲醇：DFT（M06-L）研究
5. DFT Studies of Adsorption of Cu7-atom Nanoclusters on TiO2 Surfaces and Application to Methanol Steam Reforming Reactions. [D] . Taft, Michael J., Sr. 2017

机译：DFT研究Cu7原子纳米团簇在TiO2表面上的吸附及其在甲醇蒸汽重整反应中的应用。
6. Self-assembled platinum nanoparticles on sulfonic acid-grafted graphene as effective electrocatalysts for methanol oxidation in direct methanol fuel cells [O] . Jinlin Lu, Yanhong Li, Shengli Li, -1

机译：磺酸接枝石墨烯上的自组装铂纳米粒子作为直接甲醇燃料电池中甲醇氧化的有效电催化剂
7. DFT Study on the Catalytic Activity of ALD-Grown Diiron Oxide Nanoclusters for Partial Oxidation of Methane to Methanol [O] . -1

机译：ALD生长二氧化物氧化物纳米能催化活性的DFT研究甲烷部分氧化甲醇
8. Conversion of Methane to Higher Hydrocarbons (Biomimetic Catalysis of the Conversion of Methane to Methanol). Final Report [R] . Watkins, B. E., Taylor, R. T., Satcher, J. H., 1993

机译：甲烷转化为高碳氢化合物（甲烷转化为甲醇的仿生催化）。总结报告

Effective methane conversion to methanol on bi-functional graphene-oxide-supported platinum nanoclusters (Pt-5) - a DFT study

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