Theoretical studies of the interactions of ethylene and formaldehyde with gold clusters

Kang, Guo‐Jun; Chen, Zhao‐Xu; Li, Zhe

doi:10.1063/1.3167408

Cited by 22 publications

(32 citation statements)

References 38 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The simulated spectra were constructed by fitting the distribution of calculated VDE values with unit-area Gaussian functions of 0.04 eV at full width. The NBO 5.0 [39,40] program was used to calculate the bond orders and atomic charges.…”

Section: Theoretical Methodsmentioning

confidence: 99%

A Density-Functional Study on the Interaction of C2H Radical with Silver Clusters Agn0/-(n =1–4)

Xu¹,

Li²,

Song³

et al. 2013

J Chem Eng Process Technol

View full text Add to dashboard Cite

The interaction between C 2 H radical and silver clusters Ag n 0/-(n=1-4) has been studied based on a systematic density functional theory (DFT) investigation. The DFT calculated results show that C 2 H radical inclines to interact with silver clusters Ag n 0/-(n =1-4) as an integrity in the most stable structures of C 2 HAg n 0/-(n=1-4) rather than being divided by Ag n clusters. The Ag n 0/-(n =1-4) clusters remain their structural integrities as units in the ground states of C 2 HAg n 0/-(n=1-4). Detailed natural resonance theory (NRT) and natural bond order analyses show that the interaction between the C 2 H radical and the Ag n 0/-(n =1-4) in the most stable structures of C 2 HAg n 0/-(n = 1-4) are mainly ionic. Compared with that of C 2 H radical and the Au n 0/-(n = 1-4), the electronic component in C 2 HAg n 0/-(n = 1-4) increased due to the strong relativistic effects of Au. The stretching vibrational frequencies of C≡C and C-H in the ground states of C 2 HAg n 0/-(n =1-4) occur red shifts compared with those of the C 2 H radical due to the interaction between the Ag n 0/-clusters and C2H radical. The photoelectron spectra (PES) of the most stable structures of C 2 HAg n 0/-(n=1-4) have been simulated to facilitate their future experimental characterizations.

show abstract

Section: Theoretical Methodsmentioning

confidence: 99%

A Density-Functional Study on the Interaction of C2H Radical with Silver Clusters Agn0/-(n =1–4)

Xu¹,

Li²,

Song³

et al. 2013

J Chem Eng Process Technol

View full text Add to dashboard Cite

show abstract

“…It is well known that adsorption simultaneously results in the structural deformation of both the adsorbate and the cluster, which will destabilize the adsorption system. Previously [22,35] we have adopted E int defined in (1) to estimate the interaction between an adsorbate and a cluster:…”

Section: Methodsmentioning

confidence: 99%

“…Studies demonstrate that C 2 H 4 [19,20] and CH 2 O [21] interact with metals through either the p mode where C atoms in C 2 H 4 or C and O in CH 2 O share a single metal atom or the di-r fashion in which the C/O binds to two metal atoms separately. Previously we have studied the interaction of C 2 H 4 and CH 2 O on the neutral gold clusters [22]. Adsorption of ethene on anionic and cationic gold clusters has also been examined recently [23,24].…”

Section: Introductionmentioning

confidence: 99%

Acrolein Adsorption on Gold Clusters, A Theoretical Study of Conjugation Effect on C=C and C=O Interaction with Au Clusters

Kang

Chen

2011

Catal Lett

Self Cite

View full text Add to dashboard Cite

We studied acrolein (AC) adsorption on gold clusters Au n (n = 1-5) using density functional theory. It is demonstrated that conjugation effect reduces the adsorbatesubstrate interaction through p-(C=C), p-(C=O) and di-r-(C=O) modes whereas it facilitates the di-r-(C=C) and the r-O configurations. Analysis reveals that in p-(C=C) and p-(C=O) modes acrolein uses the HOMO-1 orbital to interact with the clusters while in r-O mode the HOMO of AC plays the role. For di-r-(C=C), di-r-(C, O) and di-(C=O), the HOMO orbital of the cluster donates electrons to acrolein. Acrolein adsorption through the C=C bond is more favorable than that via the C=O group, which explains why the yields of C=C hydrogenation is higher than that of C=O reduction.

show abstract

“…[18][19][20][21] For C 2 H 4 adsorption on small gold clusters, two different configurations, corresponding to the p and r modes are possible. [22][23][24][25] The important role of electronic shell effects in the r mode was demonstrated. For H 2 CO adsorption on small gold clusters, H 2 CO interacts with the gold cluster through either the p mode, where C and O share a single gold atom, or the r mode in which the C and O atoms bind to two different gold atoms.…”

Section: Previous Calculations For Adsorption Of Small Molecules On Gmentioning

confidence: 97%

“…For H 2 CO adsorption on small gold clusters, H 2 CO interacts with the gold cluster through either the p mode, where C and O share a single gold atom, or the r mode in which the C and O atoms bind to two different gold atoms. [25] For CH 2 @CHACH@O adsorption on small gold clusters, CH 2 @CHACH@O preferentially interacts with the gold cluster via the C@C group rather than the C@O group. [26,27] For both H 2 S and SO 2 adsorption on small gold clusters (which are planar), the sulfur atom is in the same plane and these molecules preferentially adsorb at a single low-coordination gold atom on the gold cluster.…”

Section: Previous Calculations For Adsorption Of Small Molecules On Gmentioning

confidence: 99%

Adsorption of small molecules on helical gold nanorods: A relativistic density functional study

Liu

Hamilton

2014

J. Comput. Chem.

View full text Add to dashboard Cite

We study the adsorption of a variety of small molecules on helical gold nanorods using relativistic density functional theory. We focus on Au40 which consists of a central linear strand of five gold atoms with seven helical strands of five gold atoms on a coaxial tube. All molecules preferentially adsorb at a single low-coordinated gold atom on the coaxial tube at an end of Au40. In most cases, there is significant charge transfer (CT) between Au40 and the adsorbate, for CO and NO2, there is CT from the Au40 to adsorbate while for all other molecules there is CT from the adsorbate to Au40. Thus, Au40-adsorbate can be described as a donor-accepter complex and we use charge decomposition analysis to better understand the adsorption process. We determine the adsorption energy order to be C5H5N >NO2 > CO > NH3 > CH2=CH2 > CH2=CH-CHO > NO > HC≡CH > H2S > SO2 > HCN > CH3OH > H2C=O > O2 > H2O > CH4 > N2. We find that the Au-C, Au-N, Au-S, and Au-O bonds are surprisingly strong, with clear implications for reactivity enhancement of the adsorbate. The Au-H bond is relatively weak but, for interactions via an H atom that is bonded to a carbon atom (e.g., CH4), we find that there is large charge polarization of the Au-H-C moiety and partial activation of the inert C-H bond. Although the Au-S and Au-O bonds are generally weaker than the Au-C and Au-N bonds, we find that adsorption of H2S or H2O causes greater distortion of Au40 in the binding region. However, the degree of distortion is small and the helical structure is retained, demonstrating the stability of the helical Au40 nanorod under perturbations.

show abstract

Theoretical studies of the interactions of ethylene and formaldehyde with gold clusters

Cited by 22 publications

References 38 publications

A Density-Functional Study on the Interaction of C2H Radical with Silver Clusters Agn0/-(n =1–4)

A Density-Functional Study on the Interaction of C2H Radical with Silver Clusters Agn0/-(n =1–4)

Acrolein Adsorption on Gold Clusters, A Theoretical Study of Conjugation Effect on C=C and C=O Interaction with Au Clusters

Adsorption of small molecules on helical gold nanorods: A relativistic density functional study

Contact Info

Product

Resources

About