Experimental and DFT study of thiol-stabilized Pt/CNTs catalysts

Li, L.; Chen, S. G.; Wei, Zidong; Qi, Xueqiang; Xia, Meirong; Wang, Y. Q.

doi:10.1039/c2cp41346a

Cited by 28 publications

(23 citation statements)

References 49 publications

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“…Independent of the arrangement of sulfur dopants within the SG, the d‐band center of the Pt nanoparticle is shifted downward. This observation is even consistent with a previous investigation that indicated a negative d‐band shift for Pt nanoparticle supported on CNTs functionalized with thiol groups; present not necessarily incorporated into the planar graphitic lattice of CNTs, but rather as functional species extending from the basal plane of these supports . Regardless, the negative shift in the d‐band center for the Pt nanoparticles supported on SG is reflected in the improved ORR kinetics of Pt/SG in comparison to Pt/G observed through half‐cell experimental investigations.…”

Section: Resultssupporting

confidence: 92%

Development and Simulation of Sulfur‐doped Graphene Supported Platinum with Exemplary Stability and Activity Towards Oxygen Reduction

Higgins

Hoque

Seo

et al. 2014

Adv Funct Materials

227

179

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Sulfur‐doped graphene (SG) is prepared by a thermal shock/quench anneal process and investigated as a unique Pt nanoparticle support (Pt/SG) for the oxygen reduction reaction (ORR). Particularly, SG is found to induce highly favorable catalyst‐support interactions, resulting in excellent half‐cell based ORR activity of 139 mA mgPt −1 at 0.9 V vs RHE, significant improvements over commercial Pt/C (121 mA mgPt −1) and Pt‐graphene (Pt/G, 101 mA mgPt −1). Pt/SG also demonstrates unprecedented stability, maintaining 87% of its electrochemically active surface area following accelerated degradation testing. Furthermore, a majority of ORR activity is maintained, providing 108 mA mgPt −1, a remarkable 171% improvement over Pt/C (39.8 mA mgPt −1) and an 89% improvement over Pt/G (57.0 mA mgPt −1). Computational simulations highlight that the interactions between Pt and graphene are enhanced significantly by sulfur doping, leading to a tethering effect that can explain the outstanding electrochemical stability. Furthermore, sulfur dopants result in a downshift of the platinum d‐band center, explaining the excellent ORR activity and rendering SG as a new and highly promising class of catalyst supports for electrochemical energy technologies such as fuel cells.

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Section: Resultssupporting

confidence: 92%

Development and Simulation of Sulfur‐doped Graphene Supported Platinum with Exemplary Stability and Activity Towards Oxygen Reduction

Higgins

Hoque

Seo

et al. 2014

Adv Funct Materials

227

179

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show abstract

“…[261][262][263][264][265] Wei et al found a strong interaction formed between Pt nanoparticles and thiolated carbon supports (Pt/SH-CNTs), resulting in markedly enhanced tolerance against Pt dissolution at high potentials. [261][262][263][264][265] Wei et al found a strong interaction formed between Pt nanoparticles and thiolated carbon supports (Pt/SH-CNTs), resulting in markedly enhanced tolerance against Pt dissolution at high potentials.…”

Section: View Article Onlinementioning

confidence: 99%

“…The CV curves clearly showed that the oxidation of the Pt NPs on the SH-CNTs starts as late as ca. 262 In order to investigate the Pt-Pt interaction, a Pt cluster with 5 Pt atoms was simulated. 0.75 V vs. RHE on OH-CNTs, indicating that Pt/SH-CNTs have a higher oxidation resistance than Pt/OH-CNTs (Fig.…”

Section: View Article Onlinementioning

confidence: 99%

Recent advancements in Pt and Pt-free catalysts for oxygen reduction reaction

2015

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Developing highly efficient catalysts for the oxygen reduction reaction (ORR) is key to the fabrication of commercially viable fuel cell devices and metal-air batteries for future energy applications. Herein, we review the most recent advances in the development of Pt-based and Pt-free materials in the field of fuel cell ORR catalysis. This review covers catalyst material selection, design, synthesis, and characterization, as well as the theoretical understanding of the catalysis process and mechanisms. The integration of these catalysts into fuel cell operations and the resulting performance/durability are also discussed. Finally, we provide insights into the remaining challenges and directions for future perspectives and research.

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“…Small molecules or clusters like H 2 O, CO, NO, SO and PO were packed into CNTs respectively. DFT methods [21] were used to carry out geometry optimization and properties calculations, which have been used to study in many system successfully [4,[22][23][24][25][26], including biomedical system [27,28]. The exchange-correlational energy was considered by generalized gradient approximation (GGA-PBE).…”

Section: Methodsmentioning

confidence: 99%

Absorption behavior of small biomolecules on carbon nanotube by density functional theory

Xing

2016

Integrated Ferroelectrics

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Carbon nanotubes (CNTs) are famous one-dimensional function materials with important applications in energy storage and biomedicine industry. Biomolecules adsorbed in CNTs also have enormous potential in drug and gene delivery or disease supervision. With density functional theory, small biomolecules like H 2 O and CO were packaged into CNTs, which was studied for their interaction and vibrational frequencies. Based on the results, electron density of CNTs would be weaken or dispersed with adsorption of small molecules, while no direct bonding can be observed in electron cloud. Typical vibrational frequencies of them could be used to characterized and distinguished easily both in simulation and experiments.

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Experimental and DFT study of thiol-stabilized Pt/CNTs catalysts

Cited by 28 publications

References 49 publications

Development and Simulation of Sulfur‐doped Graphene Supported Platinum with Exemplary Stability and Activity Towards Oxygen Reduction

Development and Simulation of Sulfur‐doped Graphene Supported Platinum with Exemplary Stability and Activity Towards Oxygen Reduction

Recent advancements in Pt and Pt-free catalysts for oxygen reduction reaction

Absorption behavior of small biomolecules on carbon nanotube by density functional theory

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