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Zr oxides and oxynitrides are promising candidates to replace precious metal cathodes in polymer electrolyte fuel cells. Oxygen reduction reaction activity in this class of materials has been correlated with the amount of oxygen vacancies,…

Materials Science · Physics 2025-02-18 Akitaka Nakanishi , Shusuke Kasamatsu , Jun Haruyama , Osamu Sugino

Oxygen vacancies at the SnO2(110) and (101) surface and subsurface sites have been studied in the framework of density functional theory by using both all-electron Gaussian and pseudopotential plane-wave methods. The all-electron…

Materials Science · Physics 2008-06-06 F. Trani , M. Causa' , D. Ninno , G. Cantele , V. Barone

Transition metal dichalcogenides are cheap and earth-abundant candidates for the replacement of precious metals as catalyst materials. Experimental measurements of the hydrogen evolution reaction (HER), for example, have demonstrated…

Materials Science · Physics 2023-06-21 Sander Ø. Hanslin , Hannes Jónsson , Jaakko Akola

Charge transfer between metal nanoparticles and the supported TiO2 surface is primarily important for catalytic applications as it greatly affects the catalytic activity and the thermal stability of the deposited nanoparticles on the…

Materials Science · Physics 2013-12-24 Cai Yongqing , Bai Zhaoqiang , Chintalapati Sandhya , Zeng Qingfeng , Feng Yuan Ping

Electrochemical supercapacitors utilizing {\alpha}-MnO2 offer the possibility of both high power density and high energy density. Unfortunately, the mechanism of electrochemical charge storage in {\alpha}-MnO2 and the effect of operating…

Materials Science · Physics 2014-12-15 Matthias J. Young , Aaron M. Holder , Steven M. George , Charles B. Musgrave

An oxygen assisted hydrocarbon chemical vapor deposition (CVD) method is developed to afford large-scale highly reproducible ultra high-yield growth of vertical single-walled carbon nanotubes (SWNT). It is revealed that reactive hydrogen…

We study strong-field driven ultrafast dynamics and high-harmonic generation (HHG) in monolayer 2H-NbSe$_2$ and compare them with those of monolayer 2H-MoS$_2$ by solving the multiband reduced-density-matrix equations including…

Optics · Physics 2026-04-16 Aday Cárdenas , Rui E. F. Silva , Álvaro Jiménez-Galán

The coexistence of semiconducting (2H) and metallic (1T) phases of MoS$_{2}$ monolayers have further pushed their strong potential for applications in the next generation of electronic devices based on the two-dimensional lateral…

Computational Physics · Physics 2021-12-01 Mohammad Bahmani , Mahdi Ghorbani-Asl , Thomas Frauenheim

The development of active catalysts for hydrogen evolution reaction (HER) made from low-cost materials constitutes a crucial challenge in the utilization of hydrogen energy. Earth-abundant molybdenum disulfide (MoS$_2$) has been discovered…

Materials Science · Physics 2021-09-23 S. Wei , S. Baek , H. Yue , S. Yun , S. Park , Y. Lee , J. Zhao , H. Li , K. Reyes , F. Yao

BiVO$_4$ is a promising photocatalyst for efficient water oxidation, with surface reactivity determined by the structure of active catalytic sites. Surface oxidation in the presence of oxygen vacancies induces electron localization,…

Through direct nanoparticle nucleation and growth on nitrogen doped, reduced graphene oxide sheets and cation substitution of spinel Co3O4 nanoparticles, a manganese-cobalt spinel MnCo2O4/graphene hybrid was developed as a highly efficient…

Materials Science · Physics 2012-01-26 Yongye Liang , Hailiang Wang , Jigang Zhou , Yanguang Li , Jian Wang , Tom Regier , Hongjie Dai

Transition metal oxides have been extensively studied and utilized as efficient catalysts. However, the strongly correlated behavior which often results in intriguing emergent phenomena in these materials has been mostly overlooked in…

MXenes are a class of 2D/layered materials which are highly conductive, hydrophilic, have a large electrochemical surface area and are easily processible into electrodes for energy applications. Since the discovery of MXenes over ten years…

Chemical Physics · Physics 2022-12-22 Michelle P. Browne , Daire Tyndall , Valeria Nicolosi

The $\alpha$ polymorph of V$_2$O$_5$ is one of the few known cathodes capable of reversibly intercalating multivalent ions such as Mg, Ca, Zn and Al, but suffers from sluggish diffusion kinetics. The role of H$_2$O within the electrolyte…

Materials Science · Physics 2022-10-26 Kaveen Sandagiripathira , Mohammad Ali Moghaddasi , Robert Shepard , Manuel Smeu

High-efficiency organic photocathodes, based on regioregular poly(3-hexylthiophene) and phenyl-C61-butyric acid methyl ester (rr-P3HT:PCBM) bulk heterojunction sandwiched between charge-selective layers, are emerging as efficient and…

An electrocatalyst is needed to efficiently lower the reaction barriers to produce hydrogen through the H2 evolution reaction (HER). Recently, two-dimensional transition metal dichalcogenides (2D TMDs), such as the pure 2D monolayer MoTe2…

Materials Science · Physics 2024-04-24 Vikash Kumar , Srimanta Pakhira

Semiconducting oxides with reducible cations are ideal platforms for various functional applications in nanoelectronics and catalysts. Here we report an ultrathin monolayer alpha-MoO3 where tunable electronic properties and different gas…

Materials Science · Physics 2022-04-20 Changmeng Huan , Pu Wang , Binghan He , Yongqing Cai , Qingqing Ke

Atomic vacancies, such as chalcogen vacancies in 2D TMDs, are important in changing the host material's electronic structure and transport properties. We present a straightforward one-step method for growing monolayer MoS2 utilizing…

Mesoscale and Nanoscale Physics · Physics 2024-05-28 Sudipta Majumder , Vaibhav Walve , Rahul Chand , Gokul M. A. , Sooyeon Hwang , G. V. Pavan Kumar , Aparna Deshpande , Atikur Rahman

Nickel-based layered double hydroxides (LDHs) are promising electrode materials in the fields of energy storage (supercapacitors) and conversion (urea oxidation). The rational construction of atomic and electronic structure is crucial for…

Applied Physics · Physics 2024-03-27 Yuchen Wang , Yaoyu Liu , Man Zhang , Biying Liu , Zhiyue Zhao , Kai Yan

High-entropy materials have emerged as a promising class of catalysts, driven by their high configurational entropy originating from structural disorder in single-phase multicomponent systems. Despite their potential, the catalytic…

Materials Science · Physics 2025-12-23 Anjali Varshney , Aishwery J. Verma , Ritesh Dubey , Sushil Kumar , Tapas Goswami , Samar Layek
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