Si-doped graphene: A promising metal-free catalyst for oxidation of SO2

被引：58
作者：
Esrafili, Mehdi D. [1 ]
Saeidi, Nasibeh [1 ]
Nematollahi, Parisa [1 ]
机构：
[1] Univ Maragheh, Dept Chem, Lab Theoret Chem, POB 5513864596, Maragheh, Iran
来源：
CHEMICAL PHYSICS LETTERS | 2016年 / 649卷
关键词：
OXYGEN REDUCTION REACTION; DENSITY-FUNCTIONAL THEORY; CO OXIDATION; EMBEDDED GRAPHENE; ADSORPTION; NITROGEN; OXIDES; DFT; MECHANISMS; DIOXIDE;
D O I：
10.1016/j.cplett.2016.02.028
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
This study reports favorable reaction mechanisms of SO2 oxidation by molecular O-2 over Si-doped graphene by means of DFT calculations. The SO2 oxidation reaction proceeds through the following elementary steps (a) SO2 + O-2 -> O-ads and (b) O-ads + SO2 -> SO3. It is found that the first and second steps are fulfilled via the Langmuir-Hinshelwood (LH) and Eley-Rideal (ER) mechanisms, with an activation energy of 4.7 and 9.5 kcal/mol, respectively. Results show that the low-cost Si-doped graphene can be used as an efficient catalyst for SO2 oxidation at room temperature. (C) 2016 Elsevier B.V. All rights reserved.
引用
收藏
页码：37 / 43
页数：7
相关论文
共 55 条
  • [1] Adsorption of SO2 on activated carbons:: The effect of nitrogen functionality and pore sizes
    Bagreev, A
    Bashkova, S
    Bandosz, TJ
    [J]. LANGMUIR, 2002, 18 (04) : 1257 - 1264
  • [2] Casarin M, 2005, J PHYS CHEM B, V109, P12596, DOI [10.1021/jp050314e, 10.1021/jp050314c]
  • [3] Oxidation of SO2 and NO by epoxy groups on graphene oxides: the role of the hydroxyl group
    Cen, Wanglai
    Hou, Meiling
    Liu, Jie
    Yuan, Shandong
    Liu, Yongjun
    Chu, Yinghao
    [J]. RSC ADVANCES, 2015, 5 (29): : 22802 - 22810
  • [4] Silicon-Doped Graphene: An Effective and Metal-Free Catalyst for NO Reduction to N2O?
    Chen, Ying
    Liu, Yue-jie
    Wang, Hong-xia
    Zhao, Jing-xiang
    Cai, Qing-hai
    Wang, Xuan-zhang
    Ding, Yi-hong
    [J]. ACS APPLIED MATERIALS & INTERFACES, 2013, 5 (13) : 5994 - 6000
  • [5] Si-doping effect on the enhanced hydrogen storage of single walled carbon nanotubes and graphene
    Cho, Jung Hyun
    Yang, Seung Jae
    Lee, Kunsil
    Park, Chong Rae
    [J]. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2011, 36 (19) : 12286 - 12295
  • [6] Synthesis of Graphene and Its Applications: A Review
    Choi, Wonbong
    Lahiri, Indranil
    Seelaboyina, Raghunandan
    Kang, Yong Soo
    [J]. CRITICAL REVIEWS IN SOLID STATE AND MATERIALS SCIENCES, 2010, 35 (01) : 52 - 71
  • [7] Oxidation of CO in the presence of SO2 using gold supported on La2O3/TiO2 nanofibers
    Clark, Peter D.
    Sui, Ruohong
    Dowling, Norman I.
    Huang, Minming
    Lo, John M. H.
    [J]. CATALYSIS TODAY, 2013, 207 : 212 - 219
  • [8] Adsorption of SO2 molecule on doped (8,0) boron nitride nanotube: A first-principles study
    Deng, Zun-Yi
    Zhang, Jian-Min
    Xu, Ke-Wei
    [J]. PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 2016, 76 : 47 - 51
  • [9] Oxidation of sulfur dioxide to sulfur trioxide over supported vanadia catalysts
    Dunn, JP
    Koppula, PR
    Stenger, HG
    Wachs, IE
    [J]. APPLIED CATALYSIS B-ENVIRONMENTAL, 1998, 19 (02) : 103 - 117
  • [10] Adsorption of SO2 on Li atoms deposited on MgO (100) surface: DFT calculations
    Eid, Kh. M.
    Ammar, H. Y.
    [J]. APPLIED SURFACE SCIENCE, 2011, 257 (14) : 6049 - 6058
123456