Adsorption behaviors of CO, H2O, CH4, H2S, H2 and NH3 gases on Cu-doped MoO3 monolayer: A first-principles study

Wang, Yuchen; Yu, Xuebin; Xu, Cai; Zhou, Qibing; Liao, Ningbo

doi:10.1016/j.chemphys.2023.111970

Cited by 5 publications

(1 citation statement)

References 41 publications

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“…Compared with before adsorbing the molecule, the dipole moment increases, indicating an increased polarity in the adsorption system. In addition, compared with other materials, − Ir-BN exhibits strong adsorption capacity for four gases. (as shown in Table ).…”

Section: Resultsmentioning

confidence: 99%

Adsorption of NO₂, NO, NH₃, and CO on Noble Metal (Rh, Pd, Ag, Ir, Pt, Au)-Modified Hexagonal Boron Nitride Monolayers: A First-Principles Study

Zhang,

Qin,

Zhu

et al. 2023

Langmuir

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To investigate the application of modified hexagonal boron nitride (h-BN) in the detection and monitoring of harmful gases (NO 2 , NO, NH 3 , and CO), first-principles calculations are applied to study the geometric structure and electronic behavior of the adsorption system. In this paper, the four adsorption sites, namely, B, N, bridge, and hollow sites, are considered to explore the stable adsorption structure of metals (M = Rh, Pd, Ag, Ir, Pt, and Au) on the BN surface. The calculation results demonstrate that the geometric structures of metal at the N-site are relatively stable. Subsequently, the different adsorption structures of NO 2 , NO, NH 3 , and CO on M-BN are researched. The electron transfer, charge difference density, and work function of the stable adsorption structure are calculated. The results show that NO 2 , NO, and CO have the strongest adsorption capacity in the Ir-BN system, with adsorption energies of −2.705, −5.064, and −3.757 eV, respectively. The Pt-BN system has an excellent adsorption performance (−2.251 eV) for NH 3 . Compared with the M-BN system, the work function of the adsorption system increases after adsorbing NO 2 , while it decreases after adsorbing NH 3 . This work shows that h-BN with metal modification is a potential material for online monitoring of harmful gases.

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Section: Resultsmentioning

confidence: 99%

Adsorption of NO₂, NO, NH₃, and CO on Noble Metal (Rh, Pd, Ag, Ir, Pt, Au)-Modified Hexagonal Boron Nitride Monolayers: A First-Principles Study

Zhang,

Qin,

Zhu

et al. 2023

Langmuir

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BeS decorated with alkali-metal atom for outstanding and reversible hydrogen storage: A DFT study

Xu,

Zhou,

Yang

et al. 2024

International Journal of Hydrogen Energy

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First-principles prediction of Ni-MoO3 as selective and sensitive sensor for detecting CO over CH4, H2, H2O, NH3, H2S gases

Wang,

Xiang,

Zhou

et al. 2024

Physics Letters A

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Adsorption behaviors of CO, H2O, CH4, H2S, H2 and NH3 gases on Cu-doped MoO3 monolayer: A first-principles study

Cited by 5 publications

References 41 publications

Adsorption of NO₂, NO, NH₃, and CO on Noble Metal (Rh, Pd, Ag, Ir, Pt, Au)-Modified Hexagonal Boron Nitride Monolayers: A First-Principles Study

Adsorption of NO₂, NO, NH₃, and CO on Noble Metal (Rh, Pd, Ag, Ir, Pt, Au)-Modified Hexagonal Boron Nitride Monolayers: A First-Principles Study

BeS decorated with alkali-metal atom for outstanding and reversible hydrogen storage: A DFT study

First-principles prediction of Ni-MoO3 as selective and sensitive sensor for detecting CO over CH4, H2, H2O, NH3, H2S gases

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Adsorption behaviors of CO, H2O, CH4, H2S, H2 and NH3 gases on Cu-doped MoO3 monolayer: A first-principles study

Cited by 5 publications

References 41 publications

Adsorption of NO2, NO, NH3, and CO on Noble Metal (Rh, Pd, Ag, Ir, Pt, Au)-Modified Hexagonal Boron Nitride Monolayers: A First-Principles Study

Adsorption of NO2, NO, NH3, and CO on Noble Metal (Rh, Pd, Ag, Ir, Pt, Au)-Modified Hexagonal Boron Nitride Monolayers: A First-Principles Study

BeS decorated with alkali-metal atom for outstanding and reversible hydrogen storage: A DFT study

First-principles prediction of Ni-MoO3 as selective and sensitive sensor for detecting CO over CH4, H2, H2O, NH3, H2S gases

Contact Info

Product

Resources

About

Adsorption of NO₂, NO, NH₃, and CO on Noble Metal (Rh, Pd, Ag, Ir, Pt, Au)-Modified Hexagonal Boron Nitride Monolayers: A First-Principles Study

Adsorption of NO₂, NO, NH₃, and CO on Noble Metal (Rh, Pd, Ag, Ir, Pt, Au)-Modified Hexagonal Boron Nitride Monolayers: A First-Principles Study