Zobrazeno 1 - 10
of 4 220
pro vyhledávání: '"adsorption energy"'
Publikováno v:
Green Energy & Environment, Vol 9, Iss 10, Pp 1489-1496 (2024)
Machine learning combined with density functional theory (DFT) enables rapid exploration of catalyst descriptors space such as adsorption energy, facilitating rapid and effective catalyst screening. However, there is still a lack of models for predic
Externí odkaz:
https://doaj.org/article/87d7a65b8ba848d1b8c7d571bdfb6e8c
Publikováno v:
Scientific Reports, Vol 14, Iss 1, Pp 1-12 (2024)
Abstract This study employs a combination of mathematical derivation and optimization technique to investigate the adsorption of drug molecules on nanocarriers. Specifically, the chemotherapy drugs, fluorouracil, proflavine, and methylene blue, are n
Externí odkaz:
https://doaj.org/article/7deaec2e9f124487b3b9eb91210161e1
Autor:
Anbin Zhou, Huirong Wang, Fengling Zhang, Xin Hu, Zhihang Song, Yi Chen, Yongxin Huang, Yanhua Cui, Yixiu Cui, Li Li, Feng Wu, Renjie Chen
Publikováno v:
Nano-Micro Letters, Vol 16, Iss 1, Pp 1-15 (2024)
Highlights The amphipathic phenylalanine-adsorbed layer contributes to form a nucleophilic–hydrophobic interface that homogenizes Zn2+ flux while repelling H2O molecules from contacting Zn anode. The preferential reduction of phenylalanine (Phe) pr
Externí odkaz:
https://doaj.org/article/a0f5daa34eee40ef925b44f2a1b82f46
Publikováno v:
Scientific Reports, Vol 14, Iss 1, Pp 1-13 (2024)
Abstract This study investigates the structural intricacies and properties of single-walled nanotubes (SWNT) and double-walled nanotubes (DWNT) composed of hexagonal boron nitride (BN) and carbon (C). Doping with various atoms including light element
Externí odkaz:
https://doaj.org/article/ad36e0d446d4407aab350430a2920c65
Autor:
Tiantian Yang, Chuanqi Cheng, Liyang Xiao, Min Wang, Feifei Zhang, Jiaqi Wang, Pengfei Yin, Gurong Shen, Jing Yang, Cunku Dong, Hui Liu, Xiwen Du
Publikováno v:
SmartMat, Vol 5, Iss 3, Pp n/a-n/a (2024)
Abstract Alloying is regarded as one of the most promising strategies for boosting performance of catalysts for hydrogen evolution reaction (HER) due to the adjustable electronic structure and intermediate adsorption. However, there is no theory (inc
Externí odkaz:
https://doaj.org/article/7226f85cb5164851a3b9941069eee139
Autor:
Lazarević Slavica S., Mihajlović-Kostić Marija T., Janković-Častvan Ivona M., Janaćković Dorđe T., Petrović Rada D.
Publikováno v:
Journal of the Serbian Chemical Society, Vol 89, Iss 3, Pp 383-397 (2024)
The surfaces of natural (NZ) and zeolite/iron oxyhydroxide composite (ZFe) samples were analysed by means of inverse gas chromatography (IGC) using the adsorption data of organic non-polar and polar probes, in the infinite and finite-dilution regimes
Externí odkaz:
https://doaj.org/article/fc03ec1993e44b5c8080743b4e8e4bd7
Autor:
Xiurong Yang, Chi Zhang, Wujing Jin, Zhaoqi Guo, Hongxu Gao, Shiyao Niu, Fengqi Zhao, Bo Liu, Haixia Ma
Publikováno v:
Defence Technology, Vol 31, Iss , Pp 262-270 (2024)
Traditional selection of combustion catalysis is time-consuming and labor-intensive. Theoretical calculation is expected to resolve this problem. The adsorption energy of HMX and O atoms on 13 metal oxides was calculated using DMol3, since HMX and O
Externí odkaz:
https://doaj.org/article/2a9e47d0aa1e46828ad02f8a9277f2a1
Autor:
Yosephine Novita Apriati, Bambang Kristiawan, Nikmatul Jannah, Ari Dwi Nugraheni, Sholihun Sholihun
Publikováno v:
Indonesian Journal of Chemistry, Vol 23, Iss 6, Pp 1742-1749 (2023)
Density functional theory calculations were performed to study the interactions between the host material Si-doped fullerene and the drug molecules paracetamol, a pain and fever reducer, and hydroxyurea, a drug for leukemic treatment. All atoms were
Externí odkaz:
https://doaj.org/article/94c32a2997944ea880a90ef2b46e7379
Publikováno v:
Molecules, Vol 29, Iss 16, p 3790 (2024)
Nowadays, biodegradable metals and alloys, as well as their corrosion behavior, are of particular interest. The corrosion process of metals and alloys under various harsh conditions can be studied via the investigation of corrosion atom adsorption on
Externí odkaz:
https://doaj.org/article/eaa1943bc0044277a0f0f3f507417243
Autor:
Wenkui Zhu, Bo Zhou, Kun Duan, Duoduo Huang, Lifeng Han, Rongya Zhang, Wu Wen, Bing Wang, Bin Li
Publikováno v:
Frontiers in Chemistry, Vol 12 (2024)
The tobacco waste generated from the tobacco agriculture and industry, including the discarded stem and leaf, often needs dehydration pretreatment before thermal conversion utilization. In order to study the water activity and migration of tobacco wa
Externí odkaz:
https://doaj.org/article/e69c0358c5c6476c86f79fa9a6680e8f