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Chinese Chemical Letters 2024年第1期35卷 310-315页

作者： Longtao Zhu Yinan Zhao Wenhao Yang Hsien-Yi Hsu Ping Peng Fang-Fang Li School of Materials Science and Engineering Huazhong University of Science and TechnologyWuhan 430074China School of Energy and Environment&Department of Materials Science and Engineering City University of Hong KongHong Kong 999077China

Metastable molybdenum carbide(α-moc),as a catalyst and an excellent support for metal catalysts,has been widely used in thermo/electro-catalytic ***,the selective synthesis ofα-moc remains a great ***,a simple one-pot synthetic strategy for the selective preparation of metastableα-moc is proposed by electrochemical co-reduction of CO_(2)and MoO_(3)in a low-temperature eutectic molten *** synthesizedα-moc shows a reed flower-like *** controlling the electrolysis time and monitoring the phase and morphology of the obtained products,the growth process ofα-moc is revealed,where the carbon matrix is deposited first followed by the growth ofα-moc from the carbon ***,by analyzing the composition of the electrolytic products,the formation mechanism forα-moc is *** addition,through this one-pot synthetic strategy,S-dopedα-moc is successfully *** functional theory(DFT)calculations reveal that S doping enhanced the HER performance ofα-moc by facilitating water absorption and dissociation and weakening the bond energy of Mo-H to accelerate H *** present work not only highlights the valuable utilization of CO_(2) but also offers a new perspective on the design and controllable synthesis of metal carbides and their derivatives.

关键词： α-moc CO_(2)electroreduction Molten salt Sulfur doping Hydrogen evolution reaction

DFT Study on the Catalytic Role ofα-moc(100)in Methanol Steam Reforming

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Chinese Journal of Chemical Physics 2022年第4期35卷 639-646,I0056-I0061,I0150页

作者： Juan Li Qiang Wan Guizhu Lin Sen Lin State Key Laboratory of Photocatalysis on Energy and Environment College of ChemistryFuzhou UniversityFuzhou 350002China Fujian Chuanzheng Communications College Fuzhou 350007China

In this work,we investigated the methanol steam reforming(MSR)reaction(CH_(3)OH+H_(2)O→CO_(2)+3H_(2))catalyzed byα-moc by means of density functional theory *** adsorption behavior of the relevant intermediates and the kinetics of the elementary steps in the MSR reaction are systematically *** results show that,on theα-moc(100)surface,the O−H bond cleavage of CH3OH leads to CH3O,which subsequently dehydrogenates to CH_(2)***,the formation of CH_(2)OOH between CH_(2)O and OH is favored over the decomposition to CHO and *** sequential dehydrogenation of CH_(2)OOH results in a high selectivity for CO_(2).In contrast,the over-strong adsorption of the CH_(2)O intermediate on theα-moc(111)surface leads to its dehydrogenation to CO *** addition,we found that OH species,which is produced from the facile water activation,help the O−H bond breaking of intermediates by lowering the reaction energy *** work not only reveals the catalytic role played byα-moc(100)in the MSR reaction,but also provides theoretical guidance for the design ofα-moc-based catalysts.

关键词： Methanol steam reforming α-moc Density functional theory Reaction mechanism Selectivity

α-moc在无介体微生物燃料电池阳极的应用研究

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化工新型材料 2016年第7期44卷 258-260页

作者：郭文显陈妹琼程发良东莞理工学院城市学院东莞市绿色能源重点实验室城市与环境科学系东莞523419 东莞理工学院生物传感器研究中心东莞523808

采用溶体法结合碳热还原法制备了碳化钼,用XRD表征了碳化钼的结构,用SEM观察了所制备碳化钼的形貌。使用循环伏安法和交流阻抗法测试了碳化钼的电催化性能。把制备的碳化钼用于无介体微生物燃料电池阳极,电池最大功率密度达到商业铂碳的... 详细信息

采用溶体法结合碳热还原法制备了碳化钼,用XRD表征了碳化钼的结构,用SEM观察了所制备碳化钼的形貌。使用循环伏安法和交流阻抗法测试了碳化钼的电催化性能。把制备的碳化钼用于无介体微生物燃料电池阳极,电池最大功率密度达到商业铂碳的92%,表现出优越的电催化性能和良好的生物相容性。因此α-moc可望成为一种具有广泛应用前景的无介体微生物燃料电池阳极材料。

关键词： α-moc 无介体微生物燃料电池阳极

Density functional theory and kinetic Monte Carlo simulation study the strong metal-support interaction of dry reforming of methane reaction over Ni based catalysts

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Chinese Journal of Chemical Engineering 2021年第1期34卷 176-182页

作者： Xueyan Zou Xiaodong Li Xiaoyu Gao Zhihua Gao Zhijun Zuo Wei Huang Key Laboratory of Coal Science and Technology of Ministry of Education and Shanxi Province Taiyuan University of TechnologyTaiyuan 030024China College of Chemistry and Chemical Engineering Jinzhong UniversityJinzhong 030619China

Oxide supports modify electronic structures of supported metal nanoparticles,and then affect the catalytic activity associated with the so-called strong metal-support interaction(SMSI).We herein report the strong influence of SMSI employing Ni_(4)/α-moc(111) and defective Ni_(4)/MgO(100) catalysts used for dry reforming of methane(DRM,CO_(2)+CH_4→2 CO+2 H_(2)) by using density functional theory(DFT) and kinetic Monte Carlo simulation(KMC).The results show that α-moc(111) and MgO(100) surface have converse electron and structural effect for Ni_(4) *** electrons transfer from a-moc(111) surface to Ni atoms,but electrons transfer from Ni atoms to MgO(100) surface;an extensive tensile strain is greatly released in the Ni lattice by MgO,but the extensive tensile strain is introduced in the Ni lattice by α-*** a result,although both catalysts show good stability,H_(2)/CO ratio on Ni_(4)/α-moc(111) is obviously larger than that on Ni_(4)/MgO(100).The result shows that Ni/α-moc is a good catalyst for DRM reaction comparing with Ni/MgO catalyst.

关键词： DRM MgO Ni α-moc SMSI

贵金属掺杂的碳化钼催化剂用于生物质分子的加氢脱氧研究

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贵金属掺杂的碳化钼催化剂用于生物质分子的加氢脱氧研究

作者：杨月福州大学

学位级别：硕士

生物质是一种重要的可再生碳基能源材料。其中,纤维素、半纤维素和木质素等生物质资源的化学结构较复杂,主要由芳香环和含氧官能团组成。通过对木质素进行热裂解处理,可以获得生物质分子。这些生物质分子可以通过加氢脱氧（HDO）处理,... 详细信息

生物质是一种重要的可再生碳基能源材料。其中,纤维素、半纤维素和木质素等生物质资源的化学结构较复杂,主要由芳香环和含氧官能团组成。通过对木质素进行热裂解处理,可以获得生物质分子。这些生物质分子可以通过加氢脱氧（HDO）处理,转化为不含氧的烃类产品（如环己烷,苯,甲苯等）,这是制备新能源燃料的一种潜在途径。HDO过程的一个关键步骤是裂解芳香C-O键以实现脱氧。但是芳香C-O键的键能（约422 k J/mol）高于烷基C-O键（约399 k J/mol）,因此更难活化解离。人们需要设计针对芳香C-O键定向活化的催化剂,以实现生物质分子的高效转化利用。碳化钼催化剂具有良好的活化C-O键的能力,对生物质分子表现出明显的HDO催化性能,但其对氢分子的活化解离性能有限。本论文将高度分散的金属（Pd、Pt）掺杂在碳化钼催化剂基底中,利用金属修饰提高催化剂对氢气分子的活化解离能力,设计并制备了金属/碳化钼双功能催化剂,并采用生物质模型分子苯甲醚的气相HDO过程作为探针反应展开研究。制备的催化剂不仅有较好的HDO活性,而且能够对芳香C-O键实现定向解离。（1）本工作采用程序升温碳化法制备了Pd/α-moc催化剂,并采用多种表征手段进行了催化剂结构分析。XRD鉴定了催化剂晶相;BET显示了催化剂的介孔结构,得到催化剂表面物化信息;XPS及XANES表明Pd/α-moc催化剂中Pd带部分正电荷,Pd传递电子给Mo;TEM结果表明:当x%≤1%时,Pd在α-moc上高度分散,当x%=5%时Pd聚集形成纳米颗粒。以上结果确认已成功制备得到Pd/α-moc催化剂。（2）采用气相苯甲醚HDO作为探针反应考察Pd/α-moc催化剂的性能。与α-moc和β-moc催化剂相比,x%Pd/α-moc催化剂（x≤1）表现出更高的转化频率（TOF）和更低的表观活化能（E）。催化剂均表现出良好的稳定性。此外,1%Pd/α-moc催化剂上的HDO过程优先进行芳香C-O键的解离。结合H-D交换实验与H反应级数测试,表明HDO活性的增强归因于碳化物上高度分散的Pd位点具有较强解离H-H键的能力。同时,5%Pd/α-moc因金属Pd以颗粒形式存在,在HDO选择性上更易生成直接加氢产物甲氧基环己烷（选择性为50%）。因此,控制金属Pd的状态对HDO反应的选择性尤为重要。（3）在此基础上,对Pt/α-moc催化剂在气相苯甲醚HDO实验进行了初步探究。Pt/α-moc催化剂表现出更优异的催化活性和直接HDO路径;且当Pt含量增高时,HDO反应依然对苯有高选择性,表现出和Pd/α-moc催化剂不同的规律,有待进一步探究。综上,本工作设计并制备了一种金属/碳化物型催化剂,对苯甲醚分子的气相HDO反应表现出优异的直接HDO催化性能。碳化钼用来活化C-O键协同高分散的金属（Pd,Pt）辅助加氢,为生物质分子HDO反应C-O键选择性活化,及双位点催化剂的合理设计提供了新的思路。

关键词：生物质分子苯甲醚钯 α-moc 加氢脱氧