Toward the understanding of surface phenomena involved in the photocatalytic performance of amorphous TiO2/SiO2 catalyst – A theoretical and experimental study

Paz, C.V.; Fereidooni, Mohammad; Praserthdam, Piyasan; Santiago, Arlette A.; Praserthdam, Supareak; Márquez, Victor

doi:10.1016/j.apsusc.2022.152920

Cited by 12 publications

(2 citation statements)

References 59 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Utilizing the method of Ye Tian [58], the simulation boxes were optimized prior to the molecular dynamics (MD) simulation. The Forcite module was employed for MD simulations in the canonic ensemble NVT [59,60], using a 0.1 fs time step, a total simulation time of 100 ps, 1 × 10 6 steps and a NHL thermostat set to 39 • C. All the molecules that comprise the medium in the interface (Mx molecules) were constructed and then optimized by the method of Ye Tian [58], which was followed by a DFT optimization performed by the DMol3 module at the GGA level using Perdew Wang (PW-91) functional [61,62]. The upper limits convergence requirements were as follows: difference in total energies of 1 × 10 -5 Ha, maximum force per atom of 0.002 Ha/Å, and maximum displacement between cycles of 0.005 Å [63].…”

Section: Computational Setupmentioning

confidence: 99%

On the CO2 photocatalytic reduction over indium tin oxide (ITO) ultra-thin films in water vapor: Experimental and theoretical study

Fereidooni

Márquez

Paz

et al. 2023

Fuel

View full text Add to dashboard Cite

Section: Computational Setupmentioning

confidence: 99%

On the CO2 photocatalytic reduction over indium tin oxide (ITO) ultra-thin films in water vapor: Experimental and theoretical study

Fereidooni

Márquez

Paz

et al. 2023

Fuel

View full text Add to dashboard Cite

“…which could enhance the mechanical, optical and stability performance. Paz. et al (Paz et al 2022) synthesized TiO2/SiO2 catalyst using a simple and inexpensive technique method at low-temperature, the results verified that the photocatalytic antibacterial activity enhance by bring in SiO2.…”

Section: Introductionmentioning

confidence: 99%

Design and mechanism analysis of decanoic acid-palmitic acid/SiO2@TiO2 phase change microcapsules based on RBF model

Zhang

Gao

Zong

et al. 2023

Preprint

View full text Add to dashboard Cite

The decanoic acid-palmitic acid/SiO2@TiO2 phase change microcapsule (D-P-SiO2@TiO2 PCM) not only has the temperature regulation function, also it can degrade pollutants though photocatalysis and control humidity. In order to optimize the photocatalytic-humidity performance of the D-P-SiO2@TiO2 PCM, the uniform test was designed and RBF model was used to optimize the preparation parameters. The degradation rate of gaseous formaldehyde by the optimized D-P-SiO2@TiO2 PCM was 69.57% after 6 h and the moisture content was 0.0923–0.0940 g·g− 1 at 43.16–75.29% RH. The comparison result between model optimization and the experiment sample that prepared by using the optimized parameters showed that the theoretical photocatalytic-humidity performance target value was 2.0502, and the tested target value was 2.0757. The error of the two was only 1.24%, and both were bigger than the best value of uniform experimental. Micro-structure analysis of the optimized D-P-SiO2@TiO2 PCM showed that it had uniform spherical structure, the particle size was about 200 nm, the phase transition temperature range was between 16.97 ~ 28.94 oC, within the comfort range of human body. The optimized D-P-SiO2@TiO2 PCM had high specific surface area and multiple pore structure, so it can regulate air humidity. Further analysis of the preparation mechanism of D-P-SiO2@TiO2 PCM showed that the super-water system and acidic conditions were favorable for the hydrolysis of tetraethyl silicate to generate SiO2 with 3D short chain structure, so as to effectively encapsulate the decanoic acid-palmitic acid compound phase change material. The pH controlled 2 ~ 3 was necessary for hydrolyzing of tetraethyl titanate into anatase phase TiO2. The above is the basis conditions for preparing D-P-SiO2@TiO2 PCM with photocatalytic-humidity performance.

show abstract

Striking Size and Doping Effects of Ti−Si−O Clusters on Methane Conversion Reactions

Yuan

Tang

Zhou

2022

Chemistry A European J

View full text Add to dashboard Cite

The size and doping effects in methane activation by Ti−Si−O clusters have been explored by using a combination of gas‐phase experiments and quantum chemical calculations. All [TimSinO2(m+n)].+ (m+n=2, 3, 8, 10, 12, 14) clusters can extract a hydrogen from methane. The associated energies and structures have been revealed in detail. Moreover, the doping and size effects have been discussed involving generalized Kohn‐Sham energy decomposition analysis, natural population analysis, Wiberg bond indexes (WBI), molecular polarity index (MPI) and ionization potential (IP). It suggested that Ti−Si−O clusters with a low Ti : Si ratio is beneficial to adsorbing methane and inclination to the hydrogen atom transfer (HAT) process, while the clusters with a high Ti : Si ratio favors the generation of a terminal oxygen radical and results in high reactivity and turnover frequency. On the other hand, a cluster size of m+n=12 is recommended considering both the ionization potential and the turnover frequency of the reaction. Hopefully, these finding will be instructive for the design of high‐performance Ti−Si−O catalyst toward methane conversion.

show abstract

Toward the understanding of surface phenomena involved in the photocatalytic performance of amorphous TiO2/SiO2 catalyst – A theoretical and experimental study

Cited by 12 publications

References 59 publications

On the CO2 photocatalytic reduction over indium tin oxide (ITO) ultra-thin films in water vapor: Experimental and theoretical study

On the CO2 photocatalytic reduction over indium tin oxide (ITO) ultra-thin films in water vapor: Experimental and theoretical study

Design and mechanism analysis of decanoic acid-palmitic acid/SiO2@TiO2 phase change microcapsules based on RBF model

Striking Size and Doping Effects of Ti−Si−O Clusters on Methane Conversion Reactions

Contact Info

Product

Resources

About