A DFT study on the adsorption of CO and CO2 molecules on Pt4 and Ir4 clusters

Munieswaran, P.; Seenithurai, S.; Pandyan, R. Kodi; Kumar, Sandeep; Saranya, C.; Mahendran, M.

doi:10.1063/1.4917775

Cited by 7 publications

(6 citation statements)

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“…As a reason, it was suggested by using DFT calculations that the Ta-doping increases the dissociative adsorption energy of NO. A DFT study also reported that Rh 3 X + (X = Sc and V) have larger adsorption energies of CO than Rh 4 + …”

Section: Introductionmentioning

confidence: 96%

“…A DFT study also reported that Rh 3 X + (X = Sc and V) have larger adsorption energies of CO than Rh 4 + . 17 In this study, we widely investigate the reactivity of Rh n X + (n = 2−6; X = dopant metal) and the corresponding Rh n+1 + clusters toward NO at near-thermal energy under singlecollision conditions as well as multiple-collision conditions. Three different types of dopant metals (Al, V, and Co) are chosen as an example of typical metals, early transition metals, and late transition metals, respectively.…”

Section: Introductionmentioning

confidence: 99%

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Effects of Second-Metal (Al, V, Co) Doping on the NO Reactivity of Small Rhodium Cluster Cations

Hirabayashi

Ichihashi

2017

J. Phys. Chem. A

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Reactions of pure and doped rhodium cluster cations, RhX (n = 2-6; X = Al, V, Co, Rh), with NO molecules were investigated at near-thermal energy using a guided ion beam tandem mass spectrometer. We found that the doping with Al and V increases the total reaction cross section mostly. Under single-collision conditions, RhX reacts with NO to produce RhN with release of metal monoxide, XO, whereas RhX (n = 3-6) adsorb NO. For the specific clusters RhAl (n = 3 and 4) and RhV (n = 4-6), the NO adsorption is often accompanied by the release of one Rh atom. In addition, we examined the reactions of RhX (X = Al, V, Co, Rh) with NO under multiple-collision conditions and observed the cluster dioxide formation and the N release, i.e., NO decomposition. Particularly, the V-doping is most effective for the NO decomposition. One possible explanation for the present results is that the formation of a stable dopant metal-oxygen bond directly leads to the increase of NO dissociative adsorption energy and the reduction of the energy barrier between the molecular and dissociative adsorption, thereby encouraging the NO decomposition on the small RhX clusters studied.

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Section: Introductionmentioning

confidence: 96%

Section: Introductionmentioning

confidence: 99%

Effects of Second-Metal (Al, V, Co) Doping on the NO Reactivity of Small Rhodium Cluster Cations

Hirabayashi

Ichihashi

2017

J. Phys. Chem. A

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“…As described above, the NO decomposition on the small rhodium clusters is highly effective which was proved in theoretical and experimental studies. − ,− ,,,− However, as is well known, Rh is so expensive and limited in supply, hence there is a continued need to decrease the amount used in the three-way catalytic converters. An effective method is by doping other metals to reduce the amount of precious metal that has been used to improve the catalytic activity. ,− These results indicate that doping other atoms can increase the dissociative adsorption energy. Recently, a very meaningful experiment, doping with a second metal (Al, V, and Co) on the NO reactivity of the small Rh cluster cations, was investigated by Hirabayashi and Ichihashi .…”

Section: Introductionmentioning

confidence: 99%

Reduction Reaction of Nitric Oxide on the Rh₅V⁺ Cluster: A Density Functional Theory Mechanistic Study

Zhao

Jiang

2019

J. Phys. Chem. C

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Recent experiments on the reaction of metal-doped Rh clusters with NO indicate that V-doping is the most effective for the NO decomposition. The reaction mechanism of NO molecules on Rh 5 V + cations was studied using density functional theory calculations in the present work. The first NO molecule adsorbs on the Rh 5 V + cluster and decomposes into O and N atoms to form the V−O bond, with a low barrier of 19.76 kcal/mol. The V−O affinity strongly promotes NO dissociation. There are two alternative reaction mechanisms when the second NO reacts with the N atom, which results in the release of the N 2 molecule. One reaction mechanism is that the second NO adsorbs on one Rh atom, then the N−O bond breaks, and a N−N bond forms with an activation barrier of 16.89 kcal/mol. Another reaction mechanism is that the N−O bond of the intermediate N 2 O ruptures and N 2 is released. The value of the activation barrier is only 0.16 kcal/mol. Our results indicate that V-doping Rh clusters can improve chemical activity because of the strong V−O affinity, conforming to the experimental results.

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“…L12 fazında Rh3Sc bileşiği, Seramik gibi yapısal uygulamalarda yaygın olarak kullanılmaktadır. Son zamanlarda pek çok grup, farklı deneysel ve teorik yöntemler kullanarak [3][4] Rh3Sc bileşiğinin yapısal, mekanik, elastik, elektronik ve faz geçişi üzerinde çalışmalar yapmışlardır. Rodyum bazlı intermetalik Rh3Sc bileşiğinin elektronik yapısı Sundareswari ve Rajagopalan tarafından TB-LMTO yöntemini kullanılarak incelenmiştir [2].…”

Section: Gi̇ri̇ş (Introduction)unclassified

“…Munieswaran ve ark. [4] yoğunluk fonksiyonel teorisini (DFT) kullanarak Rh4 ve Rh3X'in elektronik yapısını (X = Sc ve V) detaylı olarak çalıştılar. Mevcut çalışma, DFT kullanarak L12 fazında Rh3Sc bileşiğinin yapısal, elektronik ve fonon özelliklerini teorik olarak incelenmesine odaklanmaktadır.…”

Section: Gi̇ri̇ş (Introduction)unclassified

Rh3Sc Bileşiğinin Dinamik, Mekanik ve Termal Özelliklerinin ab-initio Çalışması

Örnek¹

2017

SAÜ Fen Bilimleri Enstitüsü Dergisi

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Rh3Sc bileşiğinin L12 fazındaki yapısal, elektronik, mekanik ve dinamik özellikleri araştırılmıştır. Bu bileşik için hesaplanan örgü sabitleri, Bulk modülü ve elastik sabitler mevcut teorik ve deneysel verilerle iyi bir şekilde uyumludur. L12 fazda incelenen Rh3Sc bileşiğinin elastik sabitleri (C11, C12 ve C44) enerji-strain metodu kullanılarak hesaplandı. Rh3Sc'nin hesaplanan elastik sabitleri mekanik kararlılık şartlarını karşılamaktadır. Rh3Sc'nin elektronik yapısı ve fonon özellikleri hesaplanmış ve analiz edilmiştir. Rh3Sc'nin yüksek frekans bölgesi, esas olarak Sc atomlarının titreşimlerinden kaynaklanmaktadır. Farklı sıcaklık ve sabit hacimde ısı sığası quasi-harmonik yaklaşım kullanılarak hesaplandı ve bu çerçevede tartışıldı.

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A DFT study on the adsorption of CO and CO2 molecules on Pt4 and Ir4 clusters

Cited by 7 publications

References 0 publications

Effects of Second-Metal (Al, V, Co) Doping on the NO Reactivity of Small Rhodium Cluster Cations

Effects of Second-Metal (Al, V, Co) Doping on the NO Reactivity of Small Rhodium Cluster Cations

Reduction Reaction of Nitric Oxide on the Rh₅V⁺ Cluster: A Density Functional Theory Mechanistic Study

Rh3Sc Bileşiğinin Dinamik, Mekanik ve Termal Özelliklerinin ab-initio Çalışması

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A DFT study on the adsorption of CO and CO2 molecules on Pt4 and Ir4 clusters

Cited by 7 publications

References 0 publications

Effects of Second-Metal (Al, V, Co) Doping on the NO Reactivity of Small Rhodium Cluster Cations

Effects of Second-Metal (Al, V, Co) Doping on the NO Reactivity of Small Rhodium Cluster Cations

Reduction Reaction of Nitric Oxide on the Rh5V+ Cluster: A Density Functional Theory Mechanistic Study

Rh3Sc Bileşiğinin Dinamik, Mekanik ve Termal Özelliklerinin ab-initio Çalışması

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Reduction Reaction of Nitric Oxide on the Rh₅V⁺ Cluster: A Density Functional Theory Mechanistic Study