DFT investigation of molybdenum (oxo)carbide formation from MoO3</sub>

Dorota Rutkowska-Zbik; Robert Grybos; Renata Tokarz-Sobieraj

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DFT investigation of molybdenum (oxo)carbide formation from MoO3

机译：DFT研究由MoO3形成碳化钼

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The present paper summarizes theoretical investigations of geometry and electronic structure of molybdenum (oxo)carbide, whose formation is modeled by systematic replacement of lattice oxygen atoms in MoO3 by carbon atoms or by CH2 groups. Both, in bulk and in the small surface cluster, the formation of molybdenum (oxo)carbide is accompanied by by-products observed in experiment, namely C2 species and CO. The present theoretical studies reveal that these are formed without reaction barrier, even though in bulk the atom mobility is limited. The thermodynamic considerations based on the obtained DFT results indicate that the process of MoO3 reduction to yield (oxo)carbides is endoenergetic and there is no synergy between the amount of carbon already introduced to the system and the energetic cost of replacing oxygen atoms by CH2.

机译：本文概述了碳氧钼碳酸盐的几何结构和电子结构的理论研究，其形成是通过碳原子或CH 2基团系统取代MoO3 中的晶格氧原子来模拟的。无论是在散装的还是在小的表面簇中，碳化（羰基）碳化物都伴随着实验中观察到的副产物，即C2 和CO。目前的理论研究表明，这些副产物是在没有反应的情况下形成的阻挡层，即使原子迁移率受到限制。根据获得的DFT结果进行的热力学考虑表明，MoO3 还原生成碳氧化合物的过程是内能的，并且已经引入系统的碳量与替代氧的能量成本之间没有协同作用通过CH2 原子。

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来源
《Structural Chemistry》 |2012年第5期|p.1417-1424|共8页
作者
Dorota Rutkowska-Zbik; Robert Grybos; Renata Tokarz-Sobieraj;
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作者单位

Jerzy Haber Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences, ul. Niezapominajek 8, 30-239, Kraków, Poland;

Jerzy Haber Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences, ul. Niezapominajek 8, 30-239, Kraków, Poland;

Jerzy Haber Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences, ul. Niezapominajek 8, 30-239, Kraków, Poland;

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原文格式 PDF
正文语种 eng
中图分类
关键词
MoO3; Mo2C; ZSM-5; Aromatization of methane; DFT;

机译：MoO3;Mo2C;ZSM-5;甲烷芳构化;DFT;

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1. DFT investigation of molybdenum (oxo)carbide formation from MoO _3 [J] . Rutkowska-Zbik D., Grybos R., Tokarz-Sobieraj R. Structural Chemistry . 2012,第5期

机译：DFT研究MoO _3生成的碳化钼
2. A novel route to nanosized molybdenum boride and carbide and/or metallic molybdenum by thermo-synthesis method from MoO3, KBH4, and CCl4 [J] . Li YZ., Fan YN., Chen Y. International Journal of Quantum Chemistry . 2003,第1期

机译：由MoO3，KBH4和CCl4热合成方法制备纳米级硼化钼和碳化物和/或金属钼的新途径
3. Formation of intrinsic and silicon defects in MoO3 under varied oxygen partial pressure and temperature conditions: an ab initio DFT investigation [J] . Lambert D. S., Murphy S. T., Lennon A., RSC Advances . 2017,第85期

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4. Investigation of HVOF Thermal sprayed Cr3C2-NiCr Cermet Carbide Coatings on Erosive Performance of AISI 316 Molybdenum steel [C] . Manjunatha M, R S Kulkarni, M. Krishna International Conference on Advancess in Manufacturing and Materials Engineering . 2014

机译：HVOF热喷涂CR3C2-NICR金属陶瓷涂料对AISI 316钼钢腐蚀性能的研究
5. Characterization and investigation of molybdenum carbides on activated carbon as hydrogenation catalysts. [D] . Clark, Christopher H. 2005

机译：活性炭作为氢化催化剂对碳化钼的表征和研究。
6. Synthesis spectroscopic investigation molecular docking and DFT studies of novel (2Z4Z)-24-bis(4-chlorobenzylidene)-5-oxo-1-phenylpyrrolidine-3-carboxylic acid (BCOPCA) [O] . Poornima Devi, Shaheen Fatma, Shraddha Shukla, 2018

机译：新型（2Z4Z）-24-双（4-氯苄叉）-5-氧代-1-苯基吡咯烷-3-羧酸（BCOPCA）的合成光谱研究分子对接和DFT研究
7. DFT investigation of molybdenum (oxo)carbide formation from MoO3 [O] . Dorota Rutkowska-Zbik, Robert Grybos, Renata Tokarz-Sobieraj 2012

机译：DFT研究由MoO3生成碳化钼
8. Kinetic Study of the Formation of the Oxo Diperoxo Complexes of Molybdenum(VI) and Tungsten(VI) and their Reduction by Iron(II), Europium(II), the Methyl Viologen Radical Cation, and the Dithionite Ion. [R] . 1989

机译：钼（VI）和钨（VI）的氧代二过氧配合物的形成和铁（II），铕（II），甲基紫精阳离子和连二亚离子的还原的动力学研究。

DFT investigation of molybdenum (oxo)carbide formation from MoO3

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