Selectivity of CO and NO adsorption on ZnO (0002) surfaces: A DFT investigation

Nugraha, Nugraha; Saputro, Adhitya Gandaryus; Agusta, Mohammad Kemal; Yuliarto, Brian; Dipojono, Hermawan Kresno; Rusydi, Febdian; Maezono, Ryo

doi:10.1016/j.apsusc.2017.03.009

Cited by 47 publications

(20 citation statements)

References 28 publications

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“…As the single oxygen vacancy near Mn cation is stable with a formation energy of -0.46 eV (Cen et al, 2012a), the formation of NO 2 * from O-N-O structure is feasible. In the study of NO adsorption energy on other transition metal oxides, the adsorption energy is relatively lower than that in this paper (Pietrzyk, 2005;Uzunova et al, 2009;Wang et al, 2010;Zhang et al, 2015;Liu et al, 2017b;Nugraha et al, 2017), and the direct formation of analogous NO 2 * structure in the first step of adsorption has not been observed. NO adsorption on Ce 2 top is much weaker than at the other two sites, without the formation of O-N-O structure.…”

Section: Adsorption and Oxidation Of No On Mn-doped Ceo 2 (111) Surfacescontrasting

confidence: 63%

NO Adsorption and Oxidation on Mn Doped CeO2 (111) Surfaces: A DFT+U Study

Liu¹,

Zheng²,

Wang³

et al. 2018

Aerosol Air Qual. Res.

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The adsorption of NO molecules on Mn-doped CeO 2 (111) surfaces for NO oxidation has been studied by employing the periodic density functional theory plus U (DFT+U) method. Through our calculations, it is demonstrated how Mn-doped CeO 2 with superior NO oxidation activity benefits from the high mobility of the oxygen near the Mn cations. On unreduced Mn-doped CeO 2 (111) surfaces, the NO molecule preferentially interacted with the first neighboring O of the Mn cation, with the N also bonding to an Mn cation (E ads = -3.30 eV) or Ce cation (E ads = -2.90 eV). When NO adsorbs on the surface of defective Mn-doped CeO 2 with O 2 adsorbed in advance, an ONOO* four atoms species is formed on the surface (E ads = -2.51 eV and -2.02 eV), which is an intermediate and can decompose into NO 2 , NO 2 * and O*. The adsorption structure with higher adsorption energy has a closer geometry to NO 2 , indicating a deeper oxidation of NO. The calculation results indicate that the presence of Mn only has a strong effect on the nearby oxygen atoms and that the Mndoped CeO 2 surface has similar properties to a noble metal in NO oxidation catalysis. In DOS plots, the spin of the electron state of the adsorption structures involving the oxidation of NO is symmetric, indicating that electron transfer occurs from the slab to NO and strong covalent bonds are formed between N and O on the slab, which can also be confirmed by the charge density difference plots.

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Section: Adsorption and Oxidation Of No On Mn-doped Ceo 2 (111) Surfacescontrasting

confidence: 63%

NO Adsorption and Oxidation on Mn Doped CeO2 (111) Surfaces: A DFT+U Study

Liu¹,

Zheng²,

Wang³

et al. 2018

Aerosol Air Qual. Res.

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“…In many chemisorption cases, normally, the trend of molecular adsorption can be properly explained by relating the trend of adsorption energy with the amount of charge transfer to/from the adsorbed molecule (Agusta, Saputro, Tanuwijaya, Hidayat, & Dipojono, 2017;Nugraha et al, 2016Nugraha et al, , 2017Rusydi, Agusta, Saputro, & Kasai, 2012;Adhitya G. Saputro & Kasai, 2014;Adhitya G. Saputro, Kasai, Asazawa, Kishi, & Tanaka, 2013;Adhitya G. Saputro et al, 2019). However, this procedure cannot be directly used in the current case since the amount of charge transfer in all BTEX adsorption cases are almost equivalent, and yet their adsorption energies are quite different.…”

Section: Resultsmentioning

confidence: 99%

Density Functional Study on Benzene, Toluene, Ethylbenzene and Xylene Adsorptions on ZnO(100) Surface

Nugraha

Saputro

Agusta

et al. 2019

Molekul

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We study the interaction between benzene, toluene, ethylbenzene and xylene (BTEX) molecules with ZnO(100) surface by means of density functional theory-based calculations. We find that these interactions result in the physical adsorptions of BTEX gases with adsorption distances larger than 2 Å. These adsorptions are governed by the van der Waals interaction instead of the covalent interaction. We also find that the trend of the strength of BTX adsorptions on ZnO(100) surface is in line with the experimental trend of sensitivity of ZnO material towards BTX gases (benzene < tolune < xylene). We explain this relation by using one of the sensing mechanism within the ionosorption model. By using this relation, we also predict that the response of ZnO towards ethylbenzene will be similar to the response towards toluene since these two molecules have similar adsorption energies on ZnO(100) surface.

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“…The adsorption capacity of ZnO nanoparticles for metal ions have been shown to be higher than traditional activated carbon and other nanomaterials (Mahdavi et al 2015;Gupta and Nayak 2012;Debnath and Ghosh 2011). Theoretically, many projects have been carried out to study the adsorption of small gas molecules on the surface of zinc oxide (An and Wu 2008;Abbasi and Jahanbin 2017;Torres et al 2018;Srivastava and Srivastava 2019;Tang and Luo 2013;Nugraha et al 2017;Beheshtian et al 2012). However, the number of theoretical works dealing with the application of zinc oxide nanomaterials for the removal of heavy metals is still quite rare.…”

Section: Introductionmentioning

confidence: 99%

“…In theoretical studies the ZnO nanostructures are often represented in two ways. In one way, periodic two-dimensional substrates modelling crystalline surfaces ("slab" models) have been used (Tang and Luo 2013;Nugraha et al 2017), and in another, an 0D (nanoclusters) (Beheshtian et al 2012;Chandraboss et al 2014;Kaewruksa and Ruangpornvisuti 2011) or 1D (nanowires, nanotubes) (An and Wu 2008;Srivastava and Srivastava 2019) or 2D (nanosheets) structures are introduced (Kaewruksa and Ruangpornvisuti 2011). Among these models, ZnO clusters have been the focus of theoretical studies due to its unique properties.…”

Section: Introductionmentioning

confidence: 99%

Theoretical study on the adsorption ability of (ZnO)6 cluster for dimethylmercury removal and the influences of the supports and other ions in the adsorption process

Nguyen

Jiang

et al. 2020

Adsorption

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In this work a number of computational methods have been applied to study the adsorption of dimethylmercury (DMM) on the (ZnO) 6 cluster and the influences of the supports (MgO, SBA-15) and external ions (Cl − , OH −) on the adsorption process: the energy and electronic properties were calculated using Geometry, Frequency, Noncovalent, eXtended Tight Binding method; global minimum was found by using the Artificial Bee Colony algorithm; the Growing String Method was used to scan the potential energy surface to determine the transition states, and the stability of the adsorption products was investigated via molecular dynamic simulations. The calculated results show that the interaction between (ZnO) 6 and DMM are both kinetically and thermodynamically favorable. The strong chemisorption of DMM on the (ZnO) 6 /MgO and (ZnO) 6 / SBA-15 is the consequence of the interaction between (ZnO) 6 cluster and the supports. The higher adsorption affinity toward DMM of (ZnO) 6 /MgO, compared to (ZnO) 6 /SBA-15, is due to the synergistic effect of MgO with (ZnO) 6. However, in the OH − ion environment, (ZnO) 6 /SBA-15, reversely, seemed to be a better adsorbent for DMM molecules.

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Selectivity of CO and NO adsorption on ZnO (0002) surfaces: A DFT investigation

Cited by 47 publications

References 28 publications

NO Adsorption and Oxidation on Mn Doped CeO2 (111) Surfaces: A DFT+U Study

NO Adsorption and Oxidation on Mn Doped CeO2 (111) Surfaces: A DFT+U Study

Density Functional Study on Benzene, Toluene, Ethylbenzene and Xylene Adsorptions on ZnO(100) Surface

Theoretical study on the adsorption ability of (ZnO)6 cluster for dimethylmercury removal and the influences of the supports and other ions in the adsorption process

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