DFT study of adsorption of CO<sub>2</sub>on palladium cluster doped by transition metal

Saputro, Adhitya Gandaryus; Agusta, Mohammad Kemal; Wungu, Triati Dewi Kencana; Suprijadi,; Rusydi, Febdian; Dipojono, Hermawan Kresno

doi:10.1088/1742-6596/739/1/012083

Cited by 15 publications

(11 citation statements)

References 12 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…It has been reported that Pd is a common catalyst for CO 2 or HCO 3 − reduction since CO 2 and HCO 3 − can be adsorbed onto the Pd surface, which decreases the reaction energy barrier. [43][44][45][46] Thus, the Pd/C in the presented research probably acted as the similar role. Based on the above results, a possible reaction mechanism of 2-pyrrolidone reducing NaHCO 3 was proposed in Scheme 1.…”

Section: Mechanism Of Nahco 3 Reduction Into Formate With 2-pyrrolimentioning

confidence: 55%

Pd/C‐catalyzed reduction of NaHCO₃ into formate with 2‐pyrrolidone under hydrothermal conditions

Zhu

Yang

Wang

et al. 2019

Energy Science & Engineering

View full text Add to dashboard Cite

Conversion of CO2 into useful chemicals has been regarded as one promising method to mitigate the problem of global warming. However, developing an efficient method for CO2 reduction with facile hydrogen source is still a great challenge. In this study, a new and straightforward method to convert NaHCO3, a model compound of CO2 in basic solution, into formate with 2‐pyrrolidone, a model compound of protein‐containing biomass, as the reductant on a Pd/C catalyst in water was proposed. Results showed that a formate yield up to 30% from bicarbonate was successfully obtained over the Pd/C catalyst, and the Pd/C catalyst exhibited good catalytic activity and stability. Detailed studies revealed that the propanol generated from the decomposition of 2‐pyrrolidone under hydrothermal conditions acted as the actual reductant and hydrogen source for the bicarbonate reduction to formate. Since 2‐pyrrolidone can be readily generated from the proteins contained in biomass, the present research provides a promising technology of NaHCO3 reduction with biomass as the hydrogen source and the renewable energy input, thus it is green, sustainable, and promising for practical application.

show abstract

Section: Mechanism Of Nahco 3 Reduction Into Formate With 2-pyrrolimentioning

confidence: 55%

Pd/C‐catalyzed reduction of NaHCO₃ into formate with 2‐pyrrolidone under hydrothermal conditions

Zhu

Yang

Wang

et al. 2019

Energy Science & Engineering

View full text Add to dashboard Cite

show abstract

“…This procedure was repeated for all of the M atoms (M = Cu, Ni, and Rh). The most stable structure of the Pd7 and Pd6M clusters were taken from reference [14], as presented in Figure 1.…”

Section: Cluster Modelsmentioning

confidence: 99%

“…As an attempt to overcome the challenge of excluding base additives, in this study we tried to use small (subnanometer) Pdx clusters doped by transition metals (PdxM; M = Cu, Ni, and Rh) as catalyst candidate for CO2 hydrogenation to HCOOH. We previously found that the addition of these transition metal dopings to a subnanometer Pd7 cluster can intensify its interaction with the CO2 molecules and also allows the molecules to be bent and adsorbed with a bidentate adsorption configuration [14]. This strong interaction may have a positive effect on the ability of the cluster to catalyze the CO2 hydrogenation to HCOOH.…”

Section: Introductionmentioning

confidence: 99%

Theoretical Study of Direct Carbon Dioxide Conversion to Formic Acid on Transition Metal-doped Subnanometer Palladium Clusters

Saputro

Maulana

Aprilyanti

et al. 2021

J. Eng. Technol. Sci.

View full text Add to dashboard Cite

We studied the direct conversion of CO2 to HCOOH through hydrogenation reaction without the presence of base additives on the transition metal-doped subnanometer palladium (Pd7) cluster (PdxM: M = Cu, Ni, Rh) by using a combination of density functional theory and microkinetic calculations. It was shown that the CO2 hydrogenation on Pd7 and Pd6M clusters are more selective towards the formate pathway to produce HCOOH than the reverse water gas shift pathway to produce CO. Inclusion of Ni and Rh doping in the subnanometer Pd7 cluster could successfully enhance the turnover frequency (TOF) for CO2 hydrogenation to formic acid at low temperature. The order of TOF for formic acid formation is as follows: Pd6Ni > Pd6Rh > Pd7 > Pd6Cu. This order can be explained by the trend of the activation energy of CO2 hydrogenation to formate (HCOO*). The Pd6Ni cluster has the highest TOF value because it has the lowest activation energy for the formate formation reaction. The Pd6Ni system also has a superior TOF profile for HCOOH formation compared to several metal surfaces in low and high-temperature regions. This finding suggests that the subnanometer PdxNi cluster is a promising catalyst candidate for direct CO2 hydrogenation to formic acid.

show abstract

“…Pada penelitian ini kami mencoba menggunakan klaster paladium yang didoping dengan nikel (Pd6Ni) sebagai katalis reaksi hidrogenasi H3CO menjadi methanol. Pada penelitian sebelumnya, kami menemukan bahwa kluster Pd6Ni ini dapat mengikat molekul CO2 dengan cukup kuat (chemisorption) dan dapat memaksa molekul CO2 terikat dengan konfigurasi bidendate [9]. Katalis klaster Pd6Ni ini diharapkan dapat menurukan energi aktivasi reaksi hidrogenasi H3CO menjadi metanol.…”

Section: ! 53unclassified

Reaksi Hidrogenasi Metoksida Menjadi Metanol pada Klaster Pd6Ni

Saputro¹,

Akbar²

2017

JSAT

View full text Add to dashboard Cite

Kami melakukan kajian teoretis mengenai reaksi hidrogenasi metoksida (H3CO) menjadi metanol (CH3OH) pada katalis klaster Pd6Ni secara teoretis menggunakan perhitungan berbasis teori fungsional kerapatan (DFT). Reaksi ini merupakan salah satu reaksi pembatas laju pada proses konversi gas karbon dioksida (CO2) menjadi metanol. Hasil perhitungan kami menunjukkan bahwa reaksi hidrogenasi metoksida pada katalis klaster Pd6Ni memiliki energi aktivasi yang lebih baik dibandingkan dengan energi aktivasi pada katalis konvensional berbasis permukaan Cu. Hal ini disebabkan karena klaster Pd6Ni mampu menstabilkan adsorpsi molekul metanol dengan baik dan memiliki energi adsorpsi *H yang relatif lemah.

show abstract

DFT study of adsorption of CO₂on palladium cluster doped by transition metal

Cited by 15 publications

References 12 publications

Pd/C‐catalyzed reduction of NaHCO₃ into formate with 2‐pyrrolidone under hydrothermal conditions

Pd/C‐catalyzed reduction of NaHCO₃ into formate with 2‐pyrrolidone under hydrothermal conditions

Theoretical Study of Direct Carbon Dioxide Conversion to Formic Acid on Transition Metal-doped Subnanometer Palladium Clusters

Reaksi Hidrogenasi Metoksida Menjadi Metanol pada Klaster Pd6Ni

Contact Info

Product

Resources

About

DFT study of adsorption of CO2on palladium cluster doped by transition metal

Cited by 15 publications

References 12 publications

Pd/C‐catalyzed reduction of NaHCO3 into formate with 2‐pyrrolidone under hydrothermal conditions

Pd/C‐catalyzed reduction of NaHCO3 into formate with 2‐pyrrolidone under hydrothermal conditions

Theoretical Study of Direct Carbon Dioxide Conversion to Formic Acid on Transition Metal-doped Subnanometer Palladium Clusters

Reaksi Hidrogenasi Metoksida Menjadi Metanol pada Klaster Pd6Ni

Contact Info

Product

Resources

About

DFT study of adsorption of CO₂on palladium cluster doped by transition metal

Pd/C‐catalyzed reduction of NaHCO₃ into formate with 2‐pyrrolidone under hydrothermal conditions

Pd/C‐catalyzed reduction of NaHCO₃ into formate with 2‐pyrrolidone under hydrothermal conditions