Results 231 to 240 of about 21,681 (299)

Alternating-chiral charge density waves and associated spin polarization in monolayered NbTe₂. [PDF]

Nat Commun
Bai Y, Cao G, Zhang H, Deng J, Zhang C, Fei H, Li D, Lin X, Li L, Zhu C, Pan Z, Jian T, Huo D, Cheng Z, Huang L, Gao HJ, Cui P, Zhang C, Zhang Z.   +18 more
europepmc   +1 more source

Tuning Stability and Optoelectronic Properties of CsSnI3 Via Rare‐Earth Doping

ENERGY &ENVIRONMENTAL MATERIALS, EarlyView.
Sn‐based halide perovskites are promising optoelectronic materials but are limited by poor stability. Thus, rare‐earth elements (RE) doping in CsSnI3 addresses this limitation, significantly enhancing thermodynamic, mechanical, and chemical stability, while simultaneously tuning electronic characteristics and modulating optical responses in the ...
Haowei Wang, Feiyu Zhou, Zhuo Li, Yanghao Luo, Tongtong Li, Yilun Liu, Shengying Yue   +6 more
wiley   +1 more source

Correction to "Combining Density Functional Embedding Theory and DMRG-NEVPT2 to Treat Large Active Spaces: Addressing Electronic Structure Complexity in Single-Atom Alloys". [PDF]

J Chem Theory Comput
Hutchison P, Wei Z, Carter EA.
europepmc   +1 more source

Electronic Structure Modulation in Dopant‐Controlled Single‐Atom Graphene Catalysts for Efficient Hydrogen Evolution: A Machine Learning and First‐Principles Study

ENERGY &ENVIRONMENTAL MATERIALS, EarlyView.
First‐principles DFT calculations and machine learning analysis show that heteroatom doping of graphene (G) significantly enhances the stabilization of transition‐metal single atoms by strengthening metal–support interactions and increasing charge transfer. N‐doped G exhibits higher adsorption energies, lower d‐band centers, and shorter TM–G bonds than
Sajjad Ali, Pir Muhammad Ismail, Muhammad Humayun, Mohamed Bououdina   +3 more
wiley   +1 more source

Selective sensing characteristics of Fe doped and (Fe, N, O) co-doped molybdenum disulfide toward CO, CO₂, and NH₃ gases: a first-principles investigation. [PDF]

RSC Adv
Ho TH, Vuong KA, Truong LP, Dang NH, Pham MT, Hoat DM, Huy HA, Nguyen DK.   +7 more
europepmc   +1 more source

Unlocking Ammonium‐Ion Storage Capability of MoS2 via Synergistic Molecular Engineering Strategies

ENERGY &ENVIRONMENTAL MATERIALS, EarlyView.
The multiple molecular engineering strategies are simultaneously adopted to endow MoS2 with expanded interlayer distance, abundant active sites and strengthened structural stability. Benefitting from the synergistic effects of phase engineering, doping engineering, and structural engineering strategies, the proposed 1T‐O‐MoS2@HCSs exhibits ...
Kang Zhang, Juan Xie, Luwen Li, Pengcheng Su, Wenhui Chen, Mingkun Wang, Jie Li, Hongwei Tang, Huilong Dong, Yihui Li   +9 more
wiley   +1 more source

Hybridization-exchange interplay governs defect tolerance in halide perovskites. [PDF]

RSC Adv
Shaheen M, Pervez S.
europepmc   +1 more source

Next‐Generation Carbon‐Based Anodes for Alkali Metal‐Ion Batteries: Recent Progress on Biphenylene and Emerging Materials

ENERGY &ENVIRONMENTAL MATERIALS, EarlyView.
Recent advances in carbon‐based anodes for alkali metal‐ion batteries are critically reviewed, with emphasis on biphenylene and other emerging carbon allotropes. Biphenylene exhibits exceptional theoretical electrochemical properties beyond conventional graphite, highlighting its strong potential as a next‐generation anode material once scalable ...
Adewale Hammed Pasanaje, Nirpendra Singh
wiley   +1 more source