Analysis of O2 Adsorption Stability and Strength Over Gold Clusters Using DFT and Logistic Regression

Günay, M. Erdem; Davran-Candan, Tuğba; Yıldırım, Ramazan

doi:10.1007/s10876-011-0422-2

Cited by 5 publications

(2 citation statements)

References 48 publications

(64 reference statements)

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“…The interaction of the gold cluster with O 2 has been an active field in both experimental and theoretical research studies because this interaction is important for understanding the remarkable catalytic effects discovered for the metal nanoparticles. ,− Cox et al , were the first to report the experimental work for O 2 adsorbed on a series of gold cluster Au n q with n = 3–20 and q = +1, 0, −1. Günay et al investigated O 2 adsorption on a gold cluster and found that stable O 2 adsorption required the presence of an unpaired electron on the gold cluster. Lee et al , calculated O 2 and O adsorption on Au 38 and found that the most stable sites for O 2 and O adsorption are the bridge and hexagonal sites.…”

Section: Resultsmentioning

confidence: 99%

“…27,78−90 Cox et al 91,92 were the first to report the experimental work for O 2 adsorbed on a series of gold cluster Au n q with n = 3−20 and q = +1, 0, −1. Gunay et al 93 investigated O 2 adsorption on a gold cluster and found that stable O 2 adsorption required the presence of an unpaired electron on the gold cluster. Lee et al 94,95 calculated O 2 and O adsorption on Au 38 and found that the most stable sites for O 2 and O adsorption are the bridge and hexagonal sites.…”

Section: Resultsmentioning

confidence: 99%

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Structure and Catalytic Activity of Gold Clusters Supported on Nitrogen-Doped Graphene

Zhao

et al. 2021

J. Phys. Chem. C

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Controlling the charge types of metal clusters on supports is of great importance in designing a noble-metal-free catalyst. Here, we designed two different types of N-doped graphene surfaces, the graphitic-like nitrogen-doped graphene G nN and the pyridinic-like nitrogen-doped graphene G nN,n′V. We found that in the Au28/G nN system, the Au atoms interact with C atoms. However, in the Au28/G nN,n′V system, the Au atoms interact with the N atoms. Specifically, the different bonding modes result in the charge state of the Au cluster being negative on the G nN surface, whereas on the G nN,n′V surface, the Au cluster is of positive charge. Therefore, it is possible to change the type of carbon–nitrogen bonding structure to control the charge types of gold clusters on nitrogen-doped graphene. In these two systems, the O2 molecules prefer to be activated at the unsaturated and electron-rich bridge sites of the Au cluster. O2 adsorption further enhances the charge transfer along the original directions at the Au28 cluster/N-doped graphene substrate interfaces. However, the charge states of Au clusters slightly affect the activation of O–O bonds. The negatively charged Au cluster surface (Au28/G nN) exhibits better catalytic activity to CO oxidation under the trimolecular Eley–Rideal (3ER) mechanism and electrocatalytic reduction of CO2 compared with the positively charged Au cluster surface (Au28/G nN,n′V). Our results are beneficial for accelerating the industrial application of nanometer-sized gold catalysts and provide a theoretical basis for the design and development of new catalysts.

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