Density functional theory calculations on single atomic catalysis: Ti-decorated Ti3C2O2 monolayer (MXene) for HCHO oxidation

Zhou, Jinyun; Liu, Guanlan; Jiang, Quanguo; Zhao, Weina; Ao, Zhimin

doi:10.1016/s1872-2067(20)63571-9

Cited by 76 publications

(29 citation statements)

References 79 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…By performing the GGA–PBE calculations, the lattice parameters of Ti 2 CO 2 , Hf 2 CO 2 , Zr 2 CO 2 , Sc 2 CO 2, and g-CN are 3.417, 3.452, 3.472, 3.483, and 7.200 Å, respectively (Table S1), which are in good agreement with the previous theoretical results . Considering the structural stabilities, the most favorable energetical configuration would be preferred in experimental synthesis. , Moreover, the previous report utilized the most stable structures of MXenes to build heterostructures. ,, Therefore, we choose the most stable configuration of the four M 2 CO 2 (M = Ti, Hf, Zr, and Sc) monolayers for the following calculations. By calculating the total energies of the three different types for the four configurations of M 2 CO 2 as presented in Table S2, their structure stability was also evaluated.…”

Section: Results and Discussionsupporting

confidence: 85%

“…32 Considering the structural stabilities, the most favorable energetical configuration would be preferred in experimental synthesis. 42,45 Moreover, the previous report utilized the most stable structures of MXenes to build heterostructures. 46,70,71 Therefore, we choose the most stable configuration of the four M 2 CO 2 (M = Ti, Hf, Zr, and Sc) monolayers for the following calculations.…”

Section: Calculation Methodsmentioning

confidence: 99%

“…Enlightened by the mechanical exfoliation method for the fabrication of graphene, a novel type of 2D material MXene has been developed, which could be successfully obtained by selective etching from the three-dimensional M n +1 AX n phases ( n = 1–3), where M is an early transition metal, A stands for A-group (mostly IIIA and IVA) element, and X denotes C and/or N. − Previous reports have described that several functionalized M 2 C, such as Ti 2 C, Hf 2 C, Zr 2 C, and Sc 2 C, turn out to be semiconductors with the band gaps between 0.5 and 3.0 eV, , which are demonstrated to be promising photocatalysts for efficiently utilizing sunlight due to their appropriate electronic structures, excellent stability, outstanding optical absorption performance, and ultrahigh carrier mobilities. Moreover, MXenes are excellent reinforcements to fabricate heterostructures, exhibiting strong interfacial coupling and possessing fast charge transfer kinetics.…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

First-Principles Evaluation of Volatile Organic Compounds Degradation in Z-Scheme Photocatalytic Systems: MXene and Graphitic-CN Heterostructures

Zhou¹,

Li²,

Zhao³

et al. 2021

ACS Appl. Mater. Interfaces

Self Cite

View full text Add to dashboard Cite

It is a formidable challenge to use the traditional trial-and-error method to identify suitable catalysts for the photocatalytic degradation of volatile organic compounds (VOCs). In this work, by performing density functional theory calculations, we designed three Z-scheme g-CN/M2CO2 (M = Hf, Zr, and Sc) heterostructures, which not only exhibit favorable structure stability but also show promising ability for photocatalytic degradation of VOCs. The enhancement of the photocatalytic activity of these three Z-scheme systems can be ascribed to the low recombination rate of electron–hole pairs because photoelectrons migrated from the g-CN layer to the M2CO2 layer as well as the internal electric fields in the Z-scheme heterojunction. Among the three heterostructures, only g-CN/Zr2CO2 presents favorable spectra utilization under photoirradiation as well as the direct band gap. As a result, in the Z-scheme g-CN/Zr2CO2 heterostructure, the electrons in the conduction band of g-CN migrate to the holes in the valence band of the Zr2CO2 layer, which improves extraction and utilization of photogenerated electrons in the g-CN sheet. Moreover, the Z-scheme g-CN/Zr2CO2 system shows superior performance for photocatalytic VOC degradation in comparison with individual g-CN and Zr2CO2, which can be attributed to the enhanced VOC adsorption capacity as well as excellent ability to photoactivate O2 and H2O into •O2 – and •OH radicals. Our findings pave a new promising way to facilitate the application of MXene-based materials for VOC photocatalytic degradation.

show abstract

Section: Results and Discussionsupporting

confidence: 85%

Section: Calculation Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

First-Principles Evaluation of Volatile Organic Compounds Degradation in Z-Scheme Photocatalytic Systems: MXene and Graphitic-CN Heterostructures

Zhou¹,

Li²,

Zhao³

et al. 2021

ACS Appl. Mater. Interfaces

Self Cite

View full text Add to dashboard Cite

show abstract

“…Moreover, the exchange-correlation interaction of the system was described by PBE functional. 20 For the description of the electron in the nucleus of the system, the pseudopotential method and PAW were used to approximate the inner electrons and check the role of valence electrons. The expansion of the wave function was controlled by the plane-wave base set, the size and energy of which were truncated.…”

Section: Dft Modeling For Co 2 Adsorption and Conv...mentioning

confidence: 99%

DFT Modeling of CO₂ Adsorption and HCOO^• Group Conversion in Anatase Au-TiO₂-Based Photocatalysis

et al. 2022

ACS Omega

View full text Add to dashboard Cite

Due to the merits of carbon circulation and hydrocarbon production, solar-assisted photocatalysis has been regarded as an ideal option for securing a sustainable future of energy and environment. In the photocatalytic carbon cycle process, surface reactions including the adsorption of CO 2 and the conversion of CO 2 into CH 4 , CH 3 OH, etc. are crucial to be examined ascribed to their significant influence on the performance of the photocatalysis. Because the conversion reaction starts from the formation of HCOO • , the density functional theory (DFT) model was established in this study to investigate the micromechanism of CO 2 adsorption and the conversion of CO 2 to HCOO • group in the anatase Au-TiO 2 photocatalytic system. The CO 2 adsorption bonding in six configurations was simulated, on which basis the effects of the proportion of water molecules and the lattice temperature increase due to the local surface plasmon resonance (LSPR) on the photocatalytic CO 2 adsorption and conversion were specifically analyzed. The results show that the experimental conditions that water molecules are released before CO 2 are favorable for the formation of the adsorption configuration in which HCOO • tends to be produced without the need of reaction activation energy. This is reasonable since the intermediate C atoms do not participate in bonding under these conditions. Moreover, Au clusters have an insignificant influence on the adsorption behaviors of CO 2 including the adsorption sites and configurations on TiO 2 surfaces. As a result, the reaction rate is reduced due to the temperature increase caused by the LSPR effect. Nevertheless, the reaction maintains a very high rate. Interestingly, configurations that require activation energy are also possible to be resulted, which exerts a positive influence of temperature on the conversion rate of CO 2 . It is found that the rate of the reaction can be improved by approximately 1–10 times with a temperature rise of 50 K above the ambient.

show abstract

“…Long term exposure to H 2 CO will irritate the eyes and throat, make breathing difficult, and even pose a serious threat to the lungs. Therefore, it is of great significance to detect and control H 2 CO in home, residence and scientific research (Lara-Ibeas et al, 2020;Song et al, 2020;Zhou et al, 2020). Based on the first principle calculation, this paper studies the changes of the configuration, geometric stability and electronic structure of MoS 2 substrate caused by the adsorption of H 2 CO on the original and Zn doped monolayer MoS 2 gas after the S vacancy is filled with Zn dopant, and the adsorption energy, adsorption structure and charge transfer of gas molecules are analyzed.…”

Section: Introductionmentioning

confidence: 99%

Formaldehyde Molecules Adsorption on Zn Doped Monolayer MoS2: A First-Principles Calculation

et al. 2021

Front. Chem.

View full text Add to dashboard Cite

Based on the first principles of density functional theory, the adsorption behavior of H2CO on original monolayer MoS2 and Zn doped monolayer MoS2 was studied. The results show that the adsorption of H2CO on the original monolayer MoS2 is very weak, and the electronic structure of the substrate changes little after adsorption. A new kind of surface single cluster catalyst was formed after Zn doped monolayer MoS2, where the ZnMo3 small clusters made the surface have high selectivity. The adsorption behavior of H2CO on Zn doped monolayer MoS2 can be divided into two situations. When the H-end of H2CO molecule in the adsorption structure is downward, the adsorption energy is only 0.11 and 0.15 eV and the electronic structure of adsorbed substrate changes smaller. When the O-end of H2CO molecule is downward, the interaction between H2CO and the doped MoS2 is strong leading to the chemical adsorption with the adsorption energy of 0.80 and 0.98 eV. For the O-end-down structure, the adsorption obviously introduces new impurity states into the band gap or results in the redistribution of the original impurity states. All of these may lead to the change of the chemical properties of the doped MoS2 monolayer, which can be used to detect the adsorbed H2CO molecules. The results show that the introduction of appropriate dopant may be a feasible method to improve the performance of MoS2 gas sensor.

show abstract

Density functional theory calculations on single atomic catalysis: Ti-decorated Ti3C2O2 monolayer (MXene) for HCHO oxidation

Cited by 76 publications

References 79 publications

First-Principles Evaluation of Volatile Organic Compounds Degradation in Z-Scheme Photocatalytic Systems: MXene and Graphitic-CN Heterostructures

First-Principles Evaluation of Volatile Organic Compounds Degradation in Z-Scheme Photocatalytic Systems: MXene and Graphitic-CN Heterostructures

DFT Modeling of CO₂ Adsorption and HCOO^• Group Conversion in Anatase Au-TiO₂-Based Photocatalysis

Formaldehyde Molecules Adsorption on Zn Doped Monolayer MoS2: A First-Principles Calculation

Contact Info

Product

Resources

About

Density functional theory calculations on single atomic catalysis: Ti-decorated Ti3C2O2 monolayer (MXene) for HCHO oxidation

Cited by 76 publications

References 79 publications

First-Principles Evaluation of Volatile Organic Compounds Degradation in Z-Scheme Photocatalytic Systems: MXene and Graphitic-CN Heterostructures

First-Principles Evaluation of Volatile Organic Compounds Degradation in Z-Scheme Photocatalytic Systems: MXene and Graphitic-CN Heterostructures

DFT Modeling of CO2 Adsorption and HCOO• Group Conversion in Anatase Au-TiO2-Based Photocatalysis

Formaldehyde Molecules Adsorption on Zn Doped Monolayer MoS2: A First-Principles Calculation

Contact Info

Product

Resources

About

DFT Modeling of CO₂ Adsorption and HCOO^• Group Conversion in Anatase Au-TiO₂-Based Photocatalysis