Adsorption and oxidation of SO2 by graphene oxides: A van der Waals density functional theory study

Zhang, Huijuan; Cen, Wanglai; Liu, Jie; Guo, Juan; Yin, Hao; Ning, Ping

doi:10.1016/j.apsusc.2014.10.087

Cited by 60 publications

(25 citation statements)

References 34 publications

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“…Further details for the validation tests can be found elsewhere. 24 The adsorption energy DE ads is dened as…”

Section: Methodsmentioning

confidence: 99%

“…It could be enhanced by N-doping [20][21][22] and As decoration. 23 Our previous theoretical work 24 investigated the adsorption of SO 2 on different GOs, and the feasibility for oxidation. In the present study, we focus on two points: (1) the mechanism and capacity for the promotion of the hydroxyl group to the oxidation of SO 2 by carbon materials; (2) whether the promotion could be spread to the oxidation of NO.…”

Section: Introductionmentioning

confidence: 99%

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Oxidation of SO₂ and NO by epoxy groups on graphene oxides: the role of the hydroxyl group

et al. 2015

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Simultaneous catalytic removal of SO 2 and NO x at low temperature (<150 C) has long been recognized as a challenge for the treatment of coal-burned flue gases. Density functional theory corrected with dispersion was used to investigate the potential of graphene oxides (GOs) for the catalytic oxidation of SO 2 and NO x . It is found that both the SO 2 and NO x can be oxidized by epoxy groups of GO nearly at room temperature. The hydroxyl groups on the GO surface enhance the adsorption and oxidation of SO 2 , and of NO as well, but in quite different ways. For the case of SO 2 , the promotion is derived from the formation of charge transfer channels, which are fabricated by the hydroxyl group, the adsorbed SO 2 and the epoxy group. The promotion is enhanced by the introduction of more hydroxyl groups as more charge transfer channels are formed. However, for NO, the hydroxyl group leads to a strong N-C covalent interaction between the adsorbed NO molecules and the GO surface, through which the NO is activated and oxidized with a much lower barrier. These results provide a mechanistic explanation of the low temperature catalytic oxidation of SO 2 and NO by carbon materials and insights into designing new carbon-based catalysts.

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“…Further details for the validation tests can be found elsewhere. 24 The adsorption energy DE ads is dened as…”

Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Oxidation of SO₂ and NO by epoxy groups on graphene oxides: the role of the hydroxyl group

et al. 2015

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“…In addition, GO-based composites have a unique ammonia adsorption capability [ 123 , 124 , 125 , 126 , 127 ]. Moreover, other harmful gases such as acetone [ 128 , 129 ], formaldehyde [ 130 ], H 2 S [ 131 , 132 , 133 ], SO 2 [ 134 , 135 , 136 ], and NO x [ 137 , 138 ] can be adsorbed by GO-based composites.…”

Section: Applications Of Gomentioning

confidence: 99%

Synthesis and Applications of Graphene Oxide

et al. 2022

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Thanks to the unique properties of graphite oxides and graphene oxide (GO), this material has become one of the most promising materials that are widely studied. Graphene oxide is not only a precursor for the synthesis of thermally or chemically reduced graphene: researchers revealed a huge amount of unique optical, electronic, and chemical properties of graphene oxide for many different applications. In this review, we focus on the structure and characterization of GO, graphene derivatives prepared from GO and GO applications. We describe GO utilization in environmental applications, medical and biological applications, freestanding membranes, and various composite systems.

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“…Zhang et al. have also used density functional theory to investigate the adsorption and oxidation of SO 2 on four different GOs . They come to the same conclusion that the hydroxy groups on GO have two functions: they act as SO 2 hunters by forming hydrogen bonds, and they act as an epoxy activator to reduce the reaction barrier.…”

Section: Nanocarbon Catalysts For Desulfurizationmentioning

confidence: 99%

Nanocarbons for Catalytic Desulfurization

Lin

Heumann

2017

Chemistry An Asian Journal

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Nanocarbon catalysts are green and sustainable alternatives to metal-based catalysts for numerous catalytic transformations. The application of nanocarbons for environmental catalysis is an emerging research discipline and has undergone rapid development in recent years. In this focus review, we provide a critical analysis of state-of-the-art nanocarbon catalysts for three different catalytic desulfurization processes. In particular, we focus on the advantages and limitations as well as the reaction mechanisms of the nanocarbon catalysts at the molecular level.

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Adsorption and oxidation of SO2 by graphene oxides: A van der Waals density functional theory study

Cited by 60 publications

References 34 publications

Oxidation of SO₂ and NO by epoxy groups on graphene oxides: the role of the hydroxyl group

Oxidation of SO₂ and NO by epoxy groups on graphene oxides: the role of the hydroxyl group

Synthesis and Applications of Graphene Oxide

Nanocarbons for Catalytic Desulfurization

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Adsorption and oxidation of SO2 by graphene oxides: A van der Waals density functional theory study

Cited by 60 publications

References 34 publications

Oxidation of SO2 and NO by epoxy groups on graphene oxides: the role of the hydroxyl group

Oxidation of SO2 and NO by epoxy groups on graphene oxides: the role of the hydroxyl group

Synthesis and Applications of Graphene Oxide

Nanocarbons for Catalytic Desulfurization

Contact Info

Product

Resources

About

Oxidation of SO₂ and NO by epoxy groups on graphene oxides: the role of the hydroxyl group

Oxidation of SO₂ and NO by epoxy groups on graphene oxides: the role of the hydroxyl group