Results 231 to 240 of about 111,764 (351)

Machine Learning‐Assisted Second‐Order Perturbation Theory for Chemical Potential Correction Toward Hubbard U Determination

Advanced Intelligent Discovery, EarlyView.
In this work, the Doubao large language model (LLM) is involved in the formula derivation processes for Hubbard U determination regarding the second‐order perturbations of the chemical potential. The core ML tool is optimized for physical domain knowledge, which is not limited to parameter prediction but rather serves as an interactive physical theory ...
Mingzi Sun, Tong Wu, Baian Chen, Zikang Li, Qiuyang Lu, Lu Lu, Hon Ho Wong, Cheuk Hei Chan, Bolong Huang   +8 more
wiley   +1 more source

Bifurcation of *COOH Pathway Determines HCOOH Formation in CO2 Electroreduction on Bismuth

Angewandte Chemie, EarlyView.
Driven by the mechanistic debate of Bi‐catalyzed CO2‐to‐HCOOH conversion, ambiguity remains regarding true reaction pathways. To resolve this, we combined constant‐potential AIMD simulations with spectroscopic evidence to analyze the competitive pathways.
Hyun Dong Jung, Jiawei Deng, Yanbo Hua, Kun Jiang, Seoin Back   +4 more
wiley   +2 more sources

Partially amorphous iron-copper-nickel sulfides for robust bifunctional electrocatalysis. [PDF]

Sci Rep
Ghafoor M, Aamir M, Lee IE, Wali Q, Sher M, Selvanathan V, Alharbi HF, Shahiduzzaman M, Nunzi JM, Taima T.   +9 more
europepmc   +1 more source

Palladium‐Doping‐Enabled Interface Synergy for Superb Ampere Level Ammonia Electrosynthesis From Nitrate

Angewandte Chemie, EarlyView.
Isolated Pd sites in a metallic Co matrix boost nitrate‐to‐ammonia conversion. Pd doping optimizes intermediate adsorption and reconstructs the interfacial microenvironment, promoting cation enrichment and a hydrogen‐down‐oriented water network. This dual modulation facilitates proton transfer and intermediate stabilization, enabling high ammonia ...
Qun He, Chuanqiang Wu, Zhangsheng Shi, Dongxue Yu, Wei Jiang, Li Song, Xin Wang   +6 more
wiley   +2 more sources

Selenium-activated monolithic FeNi layered double hydroxide electrodes: binder-free, self-supported architectures for durable alkaline oxygen evolution. [PDF]

RSC Adv
Hassan A, Khedr GE, Gomaa AK, Abdel-Rahman LH, El-Sagher HM, Allam NK.   +5 more
europepmc   +1 more source

RETRACTED: Lobo et al. Hydrogen Uptake and Release in Carbon Nanotube Electrocatalysts. <i>Nanomaterials</i> 2021, <i>11</i>, 975. [PDF]

Nanomaterials (Basel)
Lobo R, Ribeiro J, Inok F.
europepmc   +1 more source

Promoting direct C─N coupling via NO intermediate modulation for highly selective electrochemical urea synthesis. [PDF]

Sci Adv
Zhang X, Shi Z, Zuo Y, Yu D, He Q, Sun L, Yang W, Shan J, Wang X.   +8 more
europepmc   +1 more source

Unlocking the Synergistic Promoter Role of Phosphorus in Evolving NiFe Phosphides for Enhanced Water Oxidation. [PDF]

Nanomicro Lett
Shi N, Gao M, Maneesha M, Praveen CS, Liu P, Yue S, Xie W, Chen D, Tang Y, Wang Y, Fan H, Huang X.   +11 more
europepmc   +1 more source

Ketal Protection of Glycerol for Selective Electrosynthesis of Glyceric Acid in Highly Alkaline Media

Angewandte Chemie, EarlyView.
Using a ketal‐protected glycerol derivative (solketal) as the oxidation substrate enables site‐selective electrooxidation that suppresses C–C cleavage on non‐noble catalysts. Highly alkaline conditions promote reactive solketal alkoxide formation, weaken the Cα─H bond to facilitate dehydrogenation, and buffer local acidification, enabling a record‐high
Jiamin Wang, Baokun Zhang, Kanglei Pang, Egon Campos dos Santos, Hong Liu, Mats Johnsson, Xiaowen Yu   +6 more
wiley   +1 more source

Nanoarchitectonics of Metal-Organic Framework on Fullerene Assemblies: Fabrication of Hierarchical Nanostructured Carbon Electrocatalysts. [PDF]

ACS Appl Mater Interfaces
Acharyya RN, Bhadra BN, Shahi S, Hayashida K, Fujita S, Takeyasu K, Ariga K, Shrestha LK.   +7 more
europepmc   +1 more source