Hydrogen-bridge Si(μ-H)3CeH and inserted H3SiCeH molecules: Matrix infrared spectra and DFT calculations for reaction products of silane with Ce atoms

Xu, Bing; Shi, Peipei; Huang, Tengfei; Wang, Xuefeng

doi:10.1016/j.molstruc.2017.05.113

Cited by 9 publications

(5 citation statements)

References 53 publications

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“…In addition, various experimental and theoretical studies have explored the reactivity of classes of cerium-based clusters with various gas-phase small molecules. 17,19,[37][38][39][40][41][42][43][44][45][46][47][48][49][50][51] Of particular interest here are computational studies conducted by Zhou and co-workers on the reactivity of Ce n (n=1-3) with up to six water molecules. 37,38 Their results indicate high reactivity of these cerium clusters and their efficiency in decomposing multiple water molecules.…”

Section: Introductionmentioning

confidence: 99%

A Density Functional Theory Investigation of the Reaction of Water with Ce2O-

Harb¹,

Hratchian

2021

Preprint

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Cerium suboxide clusters are a recent catalyst class that has received interest for the generation of H2 from water. Using density functional theory calculations, this work examines the reaction of Ce2O– clusters with H2O. It is shown that the reaction can proceed along both doublet and quartet pathways. In both cases, hydrogen formation is facilitated by intermediate structures featuring bridging hydride and hydroxide ligands. Interestingly, it is shown that metal d electrons facilitate the reduction of water. This work provides new understanding of this reaction and provides new insight into the reactivity of small lanthanide-based clusters with water.

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Section: Introductionmentioning

confidence: 99%

A Density Functional Theory Investigation of the Reaction of Water with Ce2O-

Harb¹,

Hratchian

2021

Preprint

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“…In addition, various experimental and theoretical studies have explored the reactivity of classes of cerium-based clusters with various gas-phase small molecules. 17,19,39,42,[44][45][46][47][48][49][50][51][52][53][54][55][56] Of particular interest here are computational studies conducted by Zhou and co-workers on the reactivity of Ce n (n=1-3) with up to six water molecules. 44,45 Their results indicate high reactivity of these cerium clusters and their efficiency in decomposing multiple water molecules.…”

Section: Introductionmentioning

confidence: 99%

A Density Functional Theory Investigation of the Reaction of Water with Ce2O-

Harb¹,

Hratchian

2021

Preprint

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<div>Cerium suboxide clusters have been shown to react with water to yield H2. Since reactions of metal oxides with water are of great fundamental and practical importance in energy science, detailed study of this reaction can provide new key knowledge for future catalyst design. Using density function theory calculations, we identified and report complete reaction pathways for two spin-states of Ce2O– reacting with H2O. Additionally, examining the molecular orbitals of initial and final cerium oxide clusters, we found that metal d electrons facilitate the reduction of water. This work provides new understanding of this reaction and insights to the reactivity enhancements for cerium-doped surfaces.</div>

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“…However, excited-state Be( 1 P:2 s 2 p ) atoms react with silane to form both the classical insertion product HBeSiH 3 and the bridged structure molecules HBe(μ-H) 3 Si due to the strong electron donor ability of Si–H bond . The triple-bridged structure molecules HM(μ-H) 3 Si were also identified in the reaction of Ti and Ce atoms with silane. , While both the triple-bridged structure HM (μ-H) 3 Si and double-bridged structure H 2 M (μ-H) 2 Si molecules were produced in the reaction of Zr and Hf atoms with silane . In our previously reported work, ground-state boron atoms react with EH 4 (E = Si, Ge, and Sn) on annealing to produce the planar H 2 BEH 2 molecules with a double BE bond.…”

Section: Introductionmentioning

confidence: 99%

“…15 The triple-bridged structure molecules HM(μ-H) 3 Si were also identified in the reaction of Ti and Ce atoms with silane. 16,17 While both the triple-bridged structure HM (μ-H) 3 Si and double-bridged structure H 2 M (μ-H) 2 Si molecules were produced in the reaction of Zr and Hf atoms with silane. 17 In our previously reported work, ground-state boron atoms react with EH 4 (E = Si, Ge, and Sn) on annealing to produce the planar H 2 BEH 2 molecules with a double BE bond.…”

Section: ■ Introductionmentioning

confidence: 99%

Charge-Inverted Hydrogen-Bridged Bond in HCa(μ-H)₃E (E = Si, Ge, and Sn): Matrix Isolation Infrared Spectroscopic and Theoretical Studies

Zhao

Xiao

et al. 2020

Inorg. Chem.

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Matrix isolation infrared spectroscopy combined with quantumchemical calculations were employed to study the reactions of calcium atoms with silane, germane, and stannane in a 4 K argon matrix. The ion pairs [HCa] + and [EH 3 ] − (E = Si, Ge, and Sn) in both the classical structure HCaEH 3 and the bridged structure HCa(μ-H) 3 E were identified based on the H/D isotopic substitution experiments and quantum-chemical calculations. The results show that the reaction between ground-state Ca and EH 4 proceeds inefficiently, and only after the photolytic activation of Ca atoms to the Ca( 1 P:4s4p) state does insertion occur to give HCaEH 3 , which rearranges to HCa(μ-H) 3 E upon photolysis. Topological analysis of the electronic structure suggests that the nonclassical structure HCa(μ-H) 3 E is formed by the electrostatic interaction with charge-inverted hydrogen bridge bond, while HCaEH 3 is dominated by (HCa) + (EH 3 ) − ion pair interactions.

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Hydrogen-bridge Si(μ-H)3CeH and inserted H3SiCeH molecules: Matrix infrared spectra and DFT calculations for reaction products of silane with Ce atoms

Cited by 9 publications

References 53 publications

A Density Functional Theory Investigation of the Reaction of Water with Ce2O-

A Density Functional Theory Investigation of the Reaction of Water with Ce2O-

A Density Functional Theory Investigation of the Reaction of Water with Ce2O-

Charge-Inverted Hydrogen-Bridged Bond in HCa(μ-H)₃E (E = Si, Ge, and Sn): Matrix Isolation Infrared Spectroscopic and Theoretical Studies

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Hydrogen-bridge Si(μ-H)3CeH and inserted H3SiCeH molecules: Matrix infrared spectra and DFT calculations for reaction products of silane with Ce atoms

Cited by 9 publications

References 53 publications

A Density Functional Theory Investigation of the Reaction of Water with Ce2O-

A Density Functional Theory Investigation of the Reaction of Water with Ce2O-

A Density Functional Theory Investigation of the Reaction of Water with Ce2O-

Charge-Inverted Hydrogen-Bridged Bond in HCa(μ-H)3E (E = Si, Ge, and Sn): Matrix Isolation Infrared Spectroscopic and Theoretical Studies

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Product

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Charge-Inverted Hydrogen-Bridged Bond in HCa(μ-H)₃E (E = Si, Ge, and Sn): Matrix Isolation Infrared Spectroscopic and Theoretical Studies