CH4 activation and sensing on hexagonal WO3 (001) and (110) surfaces

Wu, Rong; Tian, Feng; Liu, Zhenze; Xue, Xu; Zhang, Jun; Zu, Jianhua

doi:10.1016/j.apsusc.2019.03.094

Cited by 26 publications

(8 citation statements)

References 44 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…52 The structural differences between the lowest and highest energy configurations are tiny, which is consistent with the E ad values. Our results are in accordance with similar calculations for CH 4 adsorbed on the following metal oxides, e.g., La 2 O 3 , 53 WO 3 , 54 and PdO, 55 and solid surfaces, e.g., Ir(111) 56 and Ni(553). 57 Then, the weak interaction of methane with the nanocluster can be associated with the high inertness of CH 4 molecule, which is related to the T d symmetry (sp 3 hybridization), large HOMO−LUMO energy separation, and small dipole moment of the C−H bonds, which yields to net zero dipole moment due to the T d symmetry.…”

Section: Adsorption Properties Of the Ch N And (4 − N)h Species On Th...supporting

confidence: 92%

Ab Initio Investigation of CH₄ Dehydrogenation on a (CeO₂)₁₀ Cluster

et al. 2022

View full text Add to dashboard Cite

We report a theoretical investigation of the activation and dehydrogenation of CH 4 on a (CeO 2 ) 10 cluster based on density functional theory calculations combined with the unity bond index-quadratic exponential potential approach. As expected, we identified a physisorption interaction mechanism between the CH 4 and (CeO 2 ) 10 systems. Along the dehydrogenation, the interaction CH n −(CeO 2 ) 10 occurs by chemisorption via the formation of C−O and H−O bonds. Due to adsorption effects, the oxidation state of Ce atoms changes from Ce 4+ to Ce 3+ , which results in the elongation of the Ce−O bonds due to the larger radius of the Ce 3+ species, and hence, it affects the formation of the CO and CH 3 OH species. Our combined approach showed that the first dehydrogenation step involves a transition-state formation induced by the molecular hybridization before the CH 3 radical formation. Finally, our results indicate trends for new compound formation, once the energy barrier involved in the first step of dehydrogenation is overcome.

show abstract

Section: Adsorption Properties Of the Ch N And (4 − N)h Species On Th...supporting

confidence: 92%

Ab Initio Investigation of CH₄ Dehydrogenation on a (CeO₂)₁₀ Cluster

et al. 2022

View full text Add to dashboard Cite

show abstract

“…Several researchers have discussed in recent review 4,10,26–28,114,220 about the possible strategies to improve the sensing performance of MOS-based gas sensors – (i) Exposer of high-energy crystal facets : High energy crystal facets of MOS materials have higher surface energy and more defect sites (leads to more active physicochemical properties) as evident by experiments and first-principles calculations. 241–243 It is beneficial for gas sensing owing to two factors – gas adsorption and electron transport. Fig.…”

Section: Techniques For the Improvement Of Selectivitymentioning

confidence: 99%

Selectivity in trace gas sensing: recent developments, challenges, and future perspectives

Barik

Pradhan

2022

Analyst

View full text Add to dashboard Cite

show abstract

“…Oxygen vacancy also inhibits the gas sensing performance of other reducing gases (H 2 S, CH 4 , H 2 ) on the 2D h-WO 3 (001) surface (Szilágyi et al, 2010;Tian et al, 2017;Wu et al, 2019) (Table 5). However, the inhibitory effect of oxygen vacancy on H 2 S and CH 4 is unapparent.…”

Section: Effect Of Oxygen Vacancy On Gas Sensing Performance Of 2d H-womentioning

confidence: 99%

Research Progress of Gas Sensing Performance of 2D Hexagonal WO3

Zhou

Ding

et al. 2021

Front. Chem.

View full text Add to dashboard Cite

Metal oxide semiconductor gas sensing materials have attracted great research interest in the gas sensor field due to their outstanding physical and chemical properties, low cost, and easy preparation. Among them, two-dimensional hexagonal tungsten trioxide (2D h-WO3) is especially interesting because of its high sensitivity and selectivity to some gases. We firstly introduce the characteristics of 2D h-WO3 gas sensing materials and discuss the effects of microstructure, oxygen vacancy, and doping modification on the gas sensing properties of 2D h-WO3 mainly. Finally, we explore the application of 2D h-WO3 gas sensing materials and propose some research directions.

show abstract

CH4 activation and sensing on hexagonal WO3 (001) and (110) surfaces

Cited by 26 publications

References 44 publications

Ab Initio Investigation of CH₄ Dehydrogenation on a (CeO₂)₁₀ Cluster

Ab Initio Investigation of CH₄ Dehydrogenation on a (CeO₂)₁₀ Cluster

Selectivity in trace gas sensing: recent developments, challenges, and future perspectives

Research Progress of Gas Sensing Performance of 2D Hexagonal WO3

Contact Info

Product

Resources

About

CH4 activation and sensing on hexagonal WO3 (001) and (110) surfaces

Cited by 26 publications

References 44 publications

Ab Initio Investigation of CH4 Dehydrogenation on a (CeO2)10 Cluster

Ab Initio Investigation of CH4 Dehydrogenation on a (CeO2)10 Cluster

Selectivity in trace gas sensing: recent developments, challenges, and future perspectives

Research Progress of Gas Sensing Performance of 2D Hexagonal WO3

Contact Info

Product

Resources

About

Ab Initio Investigation of CH₄ Dehydrogenation on a (CeO₂)₁₀ Cluster

Ab Initio Investigation of CH₄ Dehydrogenation on a (CeO₂)₁₀ Cluster