Adsorption and oxidation of oxalic acid on anatase TiO2 (001) surface: A density functional theory study

Sun, Tao; Wang, Yun; Zhang, Haimin; Liu, Porun; Zhao, Huijun

doi:10.1016/j.jcis.2015.05.016

Cited by 28 publications

(14 citation statements)

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“…Anatase is the common natural TiO 2 polymorphs, and the (001) surface has more unsaturated coordinated Ti and O atoms than the (101) and (100) surfaces. Some previous studies have proven that it has higher catalytic activity than other surfaces due to the effect of surface dangling bonds. ,− Acetaldehyde, acetone, and methyl acetate are the typical CCs, and they have same carbonyl functional groups and can ubiquitously present in urban atmosphere. For example, acetaldehyde is a key component of photochemically generated air pollution with a large concentration in the troposphere; photolysis of acetone in the troposphere is a major source of hydrogen oxide radicals with important implications for global tropospheric chemistry; methyl acetate is one of typical esters, with profound impacts on air quality and human health. − Hence, the adsorption configurations and characteristics of three investigated CCs on anatase TiO 2 (001) surface is investigated using DFT calculations in this work.…”

Section: Introductionmentioning

confidence: 99%

Adsorption Mechanisms of Typical Carbonyl-Containing Volatile Organic Compounds on Anatase TiO₂ (001) Surface: A DFT Investigation

Yao

Wang

et al. 2017

J. Phys. Chem. C

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The carbonyl-containing compounds (CCs) are typical volatile organic compounds (VOCs) and ubiquitously present in the environment. Therefore, the adsorption structures and properties of typical CCs on the anatase TiO2 (001) surface were investigated systematically with density functional theory (DFT) to understand their further catalytic degradation mechanisms. The adsorption mechanisms show that three selected typical CCs, acetaldehyde, acetone, and methyl acetate, can easily be trapped on the anatase TiO2 (001) surface via the interaction between the carbonyl group with Ti5c sites of catalyst surface. Especially for acetaldehyde with the bare carbonyl group and the strongest adsorption energy, it is the most stable on the surface, because the bare carbonyl group can interact with not only the Ti5c atom, but also the O2c atom of the surface. The substituent effect of different CCs has less impact on its adsorption models in this studied system and the bare carbonyl group is the key functional group within studied CCs. The Ti5c atoms of anatase TiO2 (001) surface are active sites to trap CCs. Our theoretical results are expected to provide insight into the adsorption mechanisms of these carbonyl-containing VOCs on TiO2 catalyst and also to help understand the further catalytic degradation mechanisms of air pollutants at the molecular level.

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Section: Introductionmentioning

confidence: 99%

Adsorption Mechanisms of Typical Carbonyl-Containing Volatile Organic Compounds on Anatase TiO₂ (001) Surface: A DFT Investigation

Yao

Wang

et al. 2017

J. Phys. Chem. C

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“…The Brillouin zone was sampled using Gamma-centered (5 × 3 × 1) k-point mesh for all surface calculations. Since traditional DFT calculations at the PBE level cannot correctly include the nonlocal van der Waals interactions, the calculations with dispersion corrections may affect the adsorption energies of small molecules 51,52 . In this regard, the DFT-D3 method was adopted for dispersion corrections here 53 .…”

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Surface chelation of cesium halide perovskite by dithiocarbamate for efficient and stable solar cells

et al. 2020

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Surface engineering has been shown critical for the success of perovskite solar cells by passivating the surface enriched defects and mobile species. The discovery of surface modulators with superior interaction strength to perovskite is of paramount importance since they can retain reliable passivation under various environments. Here, we report a chelation strategy for surface engineering of CsPbI 2 Br perovskite, in which dithiocarbamate molecules can be coordinate to surface Pb sites via strong bidentate chelating bonding. Such chelated CsPbI 2 Br perovskite can realize excellent passivation of surface under-coordinated defects, reaching a champion power conversion efficiency of 17.03% and an open-circuit voltage of 1.37 V of CsPbI 2 Br solar cells. More importantly, our chelation strategy enabled excellent device stability by maintaining 98% of their initial efficiency for over 1400 h in ambient condition. Our findings provide scientific insights on the surface engineering of perovskite that can facilitate the further development and application of perovskite optoelectronics.

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“…Electron-ion interactions were described using standard PAW potentials [25], with valence configurations of 3s 2 3p 6 4s 2 3d 2 for Ti, 2s 2 2p 2 for C, 2s 2 3p 4 for O and 1s 1 for H. The generalized gradient approximation (GGA) with the format of Perdew-Burke-Ernzehof (PBE) was applied for the exchange-correlation functional [26]. Since traditional DFT calculations at the PBE level cannot correctly include the nonlocal van der Waals interactions [27], the calculations with dispersion corrections may affect the adsorption energies of small molecules [28]. In this regard, the DFT-D3 method was used for dispersion corrections here [29].…”

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confidence: 99%

Super strong 2D titanium carbide MXene-based materials: a theoretical prediction

Kazemi

Wang

2019

J. Phys.: Condens. Matter

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Mechanical properties of two dimensional (2D) materials are essential for their applications since they determine their stiffness and stability [1][2][3]. The 2D materials with superior mechanical properties, e.g. graphene with the bulk Young's modules of about 1 TPa, can be promising candidates as composite materials, protective coatings, fibers and energy storage materials [4]. To this end, numerous studies have been devoted to discovering strong 2D materials. A recent study by Lipatov et al experimentally demonstrates that the 2D Ti 3 C 2 T x MXene monolayer is a novel strong 2D material, which possess the similar in-plane planar Young's modulus of graphene. This work paved the avenue to search other strong 2D MXene monolayer for the similar applications. MXenes is a new family of 2D transition metal carbides and carbonitrides with more than 70 known species, which can be synthesized by the exfoliation of MAX phases [5,6]. MXenes have a general formula of M n+1 X n , where M and X represent a metal and C/N, respectively. Whereas, n can be 1, 2, or 3 in the known MXene materials [5]. In practicality, MXenes are too chemically active, which can be synthesized through the surface functionalization using terminal groups including -OH, -O and -F. The terminal groups are termed as T. As such, the surface functionalized MXenes are labelled as M n+1 X n T x [7,8]. The surface functionalized MXenes have further led to numerous technological applications, e.g. energy storage [9, 10], electromagnetic interference shielding [11,12], composite materials [13], catalysts [14] and sensors [15]. While the structural and electronic properties of M n+1 X n T x have

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Adsorption and oxidation of oxalic acid on anatase TiO2 (001) surface: A density functional theory study

Cited by 28 publications

References 40 publications

Adsorption Mechanisms of Typical Carbonyl-Containing Volatile Organic Compounds on Anatase TiO₂ (001) Surface: A DFT Investigation

Adsorption Mechanisms of Typical Carbonyl-Containing Volatile Organic Compounds on Anatase TiO₂ (001) Surface: A DFT Investigation

Surface chelation of cesium halide perovskite by dithiocarbamate for efficient and stable solar cells

Super strong 2D titanium carbide MXene-based materials: a theoretical prediction

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Adsorption and oxidation of oxalic acid on anatase TiO2 (001) surface: A density functional theory study

Cited by 28 publications

References 40 publications

Adsorption Mechanisms of Typical Carbonyl-Containing Volatile Organic Compounds on Anatase TiO2 (001) Surface: A DFT Investigation

Adsorption Mechanisms of Typical Carbonyl-Containing Volatile Organic Compounds on Anatase TiO2 (001) Surface: A DFT Investigation

Surface chelation of cesium halide perovskite by dithiocarbamate for efficient and stable solar cells

Super strong 2D titanium carbide MXene-based materials: a theoretical prediction

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Adsorption Mechanisms of Typical Carbonyl-Containing Volatile Organic Compounds on Anatase TiO₂ (001) Surface: A DFT Investigation

Adsorption Mechanisms of Typical Carbonyl-Containing Volatile Organic Compounds on Anatase TiO₂ (001) Surface: A DFT Investigation