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Theoretical Insights into the Electronic Structure and Catalytic Activity on MoS2-Based Catalyst

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Book cover Advanced Catalytic Materials: Current Status and Future Progress

Abstract

Transition metal sulfides like molybdenum disulfide (MoS2) have been extensively used in liquid fuel production in an industrial process called hydrotreatment for more than 70 years. MoS2 possesses highly catalytic activity for hydrogenation (HYD), hydrodesulfurization (HDS), and hydrodenitrogenation (HDN) when compared to commercial catalyst for reactions to achieve industrial production of less contaminant liquid fuels, mainly gasoline and diesel. Several studies made in the HDS field are focused mainly on the understanding of electronic structure to correlate that information to its catalytic activity and reaction mechanisms. This had been done applying extended X-ray absorption fine structure (EXAFS), atomic force microscopy (AFM), high-resolution transmission electron microscopy (HREM), infrared spectroscopy (IRS), X-ray photoelectron spectroscopy (XPS), and temperature-programed reduction (TPR) among other techniques. However, computer-assisted numerical simulation based on density functional theory had been applied as a complementary technique to undergo the study of electronic structure on many catalytic materials. In this particular chapter, we present several cases of study made on MoS2-based catalyst, with emphasis on carburization and oxidation processes near catalytic material surface along with some reaction mechanisms to describe HDS process.

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Author information

Authors and Affiliations

  1. State Key Laboratory of Coal Conversion, Institute of Coal Chemistry Chinese Academy of Sciences, Taiyuan, China

    Xiaodong Wen

  2. Synfuels China Co. Ltd, Beijing, China

    Xiaodong Wen

  3. Beijing Advanced Innovation Center for Materials Genome Engineering, School of Computer Science, Beijing Information Science and Technology University, Beijing, China

    Tao Yang

  4. Department of Physics and Mathematics, Universidad Autónoma de Cd. Juárez, Juárez, Mexico

    Manuel Ramos

  5. Materials Research and Technology Institute, University of Texas at El Paso, El Paso, TX, USA

    Gabriel A. Gonzalez & Russell R. Chianelli

Authors
  1. Xiaodong Wen
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  2. Tao Yang
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  3. Manuel Ramos
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  4. Gabriel A. Gonzalez
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  5. Russell R. Chianelli
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Correspondence to Xiaodong Wen .

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Editors and Affiliations

  1. Dirección de Investigación, Instituto Mexicano del Petróleo, Mexico City, Mexico

    José Manuel Domínguez-Esquivel

  2. Departamento de Física y Matemáticas, Universidad Autonoma de Ciudad Juárez, Ciudad Juárez, Chihuahua-México, Mexico

    Manuel Ramos

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Wen, X., Yang, T., Ramos, M., Gonzalez, G.A., Chianelli, R.R. (2019). Theoretical Insights into the Electronic Structure and Catalytic Activity on MoS2-Based Catalyst. In: Domínguez-Esquivel, J., Ramos, M. (eds) Advanced Catalytic Materials: Current Status and Future Progress. Springer, Cham. https://doi.org/10.1007/978-3-030-25993-8_3

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