Site preference of NH3-adsorption on Co, Pt and CoPt surfaces: the role of charge transfer, magnetism and strain

Physical Chemistry Chemical Physics : PCCP
S BhattacharjeeS C Lee

Abstract

Oxidation of Co at the surface poses a major problem in the cyclable use of CoPt, a cost-effective catalyst for proton exchange membrane fuel cells. This can be alleviated by attaching a ligand selectively to Co-sites to stop its oxidation without compromising the catalytic activity. Here, we present a comparative analysis of adsorption of NH3 on the (0001) surface of Co in the HCP structure and (111) surfaces of Pt and CoPt alloy in the FCC structure, using first-principles density functional theoretical calculations. While NH3 binds more strongly with the Pt surface than with the Co surface, we find that its binding with the Co atom is stronger than that with the Pt atom on the surface of the CoPt alloy. Our analysis of the charge density and electronic structure shows how this originates from (a) the electron transfer from the minority spin d-band of Co to Pt, and (b) shift in the energy of d-bands and the magnetic moments of Co atoms on the surface of the CoPt alloy relative to those on the (0001) surface of Co. Hybridization of the d-states of Co in CoPt with pz states of N in NH3 used to stop Co oxidation also results in improving the charge transfer from Co to Pt that is relevant to the catalytic activity of CoPt. We fin...Continue Reading

References

Oct 15, 1996·Physical Review. B, Condensed Matter·G Kresse, J Furthmüller
Mar 2, 1992·Physical Review Letters·P JungP Mandel
Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Aug 11, 2001·Physical Review Letters·G S ChangC N Whang
Jul 21, 2006·The Journal of Physical Chemistry. B·G Novell-LeruthJ Pérez-Ramírez
Feb 21, 2007·Nature Materials·Vojislav R StamenkovicNenad M Markovic
Aug 14, 1992·Science·J A Rodriguez, D W Goodman
May 27, 2010·Chemical Society Reviews·Yonghong BingJiujun Zhang
Jan 5, 2013·Journal of Physics. Condensed Matter : an Institute of Physics Journal·S KarouiF Ducastelle
Feb 20, 2013·Angewandte Chemie·Shaojun GuoShouheng Sun

❮ Previous
Next ❯

Citations

May 29, 2015·Journal of the American Chemical Society·Younan XiaHsin-Chieh Peng
Feb 4, 2021·Physical Chemistry Chemical Physics : PCCP·Satadeep Bhattacharjee, Seung-Cheol Lee

❮ Previous
Next ❯

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.

Related Papers

Journal of Nanoscience and Nanotechnology
Mary Clare Sison EscañoHideaki Kasai
Journal of Physics. Condensed Matter : an Institute of Physics Journal
Sandhya ChintalapatiYuan Ping Feng
Dalton Transactions : an International Journal of Inorganic Chemistry
Ryan Lacdao ArevaloHideaki Kasai
© 2021 Meta ULC. All rights reserved