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Autor:
Theodoros A. Papadopoulos, Abhishake Goyal, Tun Wen Pi, Yasuo Nakayama, Jing Huan Dai, Shu-Jung Tang, Meng-Kai Lin, Kowsalya Arumugam, Mau Fu Gao, Horng-Tay Jeng, Sebastian Metz, Hong Ming Chen
Publikováno v:
Applied Surface Science. 493:1090-1097
The behavior of polar metal organic molecules, chloroaluminum phthalocyanine (ClAlPc), upon ultraviolet (UV) irradiation was investigated to evaluate the stability of the adsorption process on the Ag(111) thin film and bulk crystal. Photoelectron spe
Publikováno v:
Applied Surface Science. 492:89-98
In order to unravel the oxidation mechanism(s) of chalcopyrite (CuFeS 2 ) surfaces, the surface anisotropy of CuFeS 2 was investigated under both dry and aqueous atmospheres through a fundamental density functional theory (DFT) study. Results showed
Publikováno v:
Applied Surface Science. 492:16-22
We have performed density functional theory calculations to study the binding and charge transfer at interfaces between blue phosphorene and various metal substrates. The substrates considered are Al(111), Ag(111), Au(111), Pt(111), Zr(0001) and Sc(0
Publikováno v:
Applied Surface Science. 490:242-250
Density functional theory calculations are used to investigate a series of zigzag and armchair nanotubes of carbon, boron and nitrogen with various values of tube diameters. The nanotubes are studied to understand the effect of the diameter values an
Publikováno v:
Applied Surface Science. 484:864-875
A series of thioamide surfactants including thio-n-butyramide (TnBA), thiohexanamide (THA), thio-p-toluamide (TpTA) and thio-N-acetylaniline (TNAA) were synthesized and used as flotation collectors for selective separation of chalcopyrite from pyrite
Autor:
Young Seob Kim, Sung Gu Kang
Publikováno v:
Applied Surface Science. 486:571-577
To improve CO2 adsorption on surfaces of alkali metal oxides, M2O, where M = Li and Na, two different strategies were examined using first-principles calculations. CO2 adsorption energies on these surfaces were negatively increased by the introductio
Autor:
Chenglong Qiu, Zihao Yao, Yongyong Cao, Zhongzhe Wei, Guilin Zhuang, Yijing Gao, Chenxia Zhao, Xing Zhong, Han Zhuo, Shengwei Deng, Xiang Sun, Jianguo Wang
Publikováno v:
Applied Surface Science. 481:554-563
Supported noble metal nanoparticles (NPs) are widely applied as heterogeneous catalysts in numerous reactions, in which the morphology of metal clusters is of crucial to the catalytic performance. In this study, the multiscale simulations concerned w
Publikováno v:
Applied Surface Science. 483:521-528
Two dimensional molybdenum disulfide (2D-MoS2) has been recently developed to be used as superb adsorbents for removing heavy metals from water due to its huge sulfur-rich surface area. In this work, single adsorption and co-adsorption performances o
Publikováno v:
Applied Surface Science. 483:762-771
Using density functional theory (DFT), we theoretically investigated the electronic and structural properties of monolayer and few-layer 2D materials obtained from the exfoliation of zinc-based layered hydroxide salts (LHSs). Four different compounds
Publikováno v:
Applied Surface Science. 478:313-318
The influence of valence state change of catalysts during pyrolysis is studied by density functional theory (DFT). In this study, benzoic acid (C6H5COOH) is a coal-based model compound, and Fe compounds (i.e., α-Fe2O3, Fe3O4, FeO, and Fe) serve as c