New Insight into the Mechanism of the Hydrogen Evolution Reaction on MoP(001) from First Principles

ACS Applied Materials & Interfaces
Yayun ZhangRoger Ruan

Abstract

Molybdenum phosphide-based catalysts have recently exhibited excellent catalytic activities for the hydrogen evolution reaction (HER) in wide pH range conditions; the intrinsic reaction mechanism, on the other hand, has not been well established. Herein, by employing the MoP as the prototypical molybdenum phosphide-based catalyst, HER activities in both acid and neutral conditions were studied by conducting periodic density functional theory calculations. Thermodynamic analysis of hydrogen atoms absorbed on both P- and Mo-terminated surfaces were compared, as well as all the reaction energy and activation energy barriers for reactions involved in the HER process. Calculation results revealed that, in an acid condition, the Volmer-Heyrovsky and Volmer-Tafel reaction mechanisms were dominated on the P-terminated and Mo-terminated catalyst surfaces, where Heyrovsky and Volmer reactions were the rate-determining step, respectively. Additionally, water splitting was introduced to the current reaction mechanism and a small reaction activation energy barrier was revealed on the P-terminated surface. Besides, a relevant small activation energy was obtained in the Tafel reaction on the defect of the P-terminated surface in a neutral sol...Continue Reading

References

Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Apr 14, 2005·Journal of the American Chemical Society·Berit HinnemannJens K Nørskov
May 30, 2008·Accounts of Chemical Research·Georg HeimelJean-Luc Bredas
Nov 11, 2010·Chemical Reviews·Michael G WalterNathan S Lewis
Apr 23, 2011·Journal of the American Chemical Society·Yanguang LiHongjie Dai
Sep 30, 2009·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Paolo GiannozziRenata M Wentzcovitch
Jun 19, 2013·Chemical Reviews·Sophie CarencoClément Sanchez
Aug 29, 2013·Chemical Communications : Chem Comm·Wei-Fu ChenEtsuko Fujita
Aug 21, 2014·Chemical Communications : Chem Comm·Xiaobo ChenFeng Jiang
Dec 13, 2016·Nano Letters·Yu-Rong AnWoon-Ming Lau
Mar 28, 2017·Journal of the American Chemical Society·Haohong DuanYadong Li

❮ Previous
Next ❯

Citations

Nov 16, 2019·ACS Applied Materials & Interfaces·Qian WuYing Dai
Sep 9, 2021·Chemical Communications : Chem Comm·Maoyu Wang, Zhenxing Feng

❮ 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.