Article
Chemistry, Physical
Zhifeng Nie, Chen Wang, Rou Xue, Gang Xie, Huihui Xiong
Summary: This study investigates the adsorption behavior and electronic properties of transition metal-doped phthalocyanine monolayers on SF6 characteristic decomposition components using first-principles calculations. The results demonstrate that these monolayers are highly sensitive to H2S, SO2, SOF2, and SO2F2 and have short recovery times for SO2 and SOF2.
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Physical
Huihui Xiong, Baixiong Liu, Haihui Zhang, Jing Qin
Summary: The study used density functional theory calculations to investigate the adsorption behaviors of H2CO and COCl2 on phthalocyanine monolayers, finding that doping Al, Cr, and Fe atoms can efficiently regulate the adsorption ability. The Cr-Pc monolayer shows promise as a sustainable gas sensor for formaldehyde detection.
APPLIED SURFACE SCIENCE
(2021)
Article
Chemistry, Physical
Cagil Kaderoglu, Amir Nasser Shamkhali, Fatemeh Safdari, Marjan Abedi, Sinasi Elliatioglu
Summary: Plasmonic properties of transition metal atoms on graphene surfaces were studied, showing blue shifts of in-plane plasmon peaks after CO adsorption and different characteristics between metal adatom and CO adsorption.
APPLIED SURFACE SCIENCE
(2021)
Article
Engineering, Environmental
Xue Yang, Haiqian Zhao, Zhibin Qu, Mingqi He, Ziyu Tang, Shiwei Lai, Zhonghua Wang
Summary: The distribution of oxygen-containing functional groups on the carbon surface affects the efficiency of Electro-Fenton treatment of high-concentration formaldehyde wastewater. Different oxygen-containing functional groups have different effects on the adsorption of formaldehyde, with some functional groups enhancing the adsorption of formaldehyde on the carbon surface.
JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING
(2021)
Article
Materials Science, Multidisciplinary
Sandhya Sharma, Hafiz Muhammad Zeeshan, Mohammad Panahi, Yichen Jin, Mouhui Yan, Yukun Jin, Kexin Li, Patrick Zeller, Anna Efimenko, Anna Makarova, Dmitry Smirnov, Beate Paulus, Elena Voloshina, Yuriy Dedkov
Summary: This study investigates the interaction of high-quality transition metal trichalcogenides (TMTs) single crystals FePX3 (X: S, Se) with water molecules using near-edge X-ray absorption fine structure (NEXAFS) and X-ray photoelectron spectroscopy (XPS). It is found that the interaction between H2O and FePX3 is a physisorption nature at low temperatures and relatively small concentrations of water molecules, supported by DFT results. As the temperature of the FePX3 samples and the partial pressure of H2O increase, the interaction at the interface is determined by two competing processes – adsorption of molecules at high partial pressure of H2O and desorption of molecules due to increased surface mobility and the physisorption nature of interaction. The intensive XPS/NEXAFS experiments accompanied by DFT calculations provide new understanding on the interaction of H2O with the surface of TMTs, pointing to their stability and reactivity, which is important for their further applications in areas such as sensing and catalysis.
Article
Chemistry, Physical
Hossein Roohi, Nastaran Askari Ardehjani
Summary: The adsorption of formaldehyde on transition metal-doped silicon carbide nanotubes was analyzed, revealing that TMSi-SiCNTs are more stable than TMC-SiCNTs and the adsorption energies of H2CO on the metal-doped SiCNTs follow a specific sequence. The study provides new insights into the applications of TM-SiCNTs materials in formaldehyde gas sensing.
Article
Chemistry, Physical
H. M. Badran, Kh. M. Eid, H. O. Al-Nadary, H. Y. Ammar
Summary: This work presents the investigation of the adsorption properties of the CH2O molecule on the Be12O12 nano-cage using DFT-D3 calculations. Multiple analyses such as PDOS, NBO atomic charges, charge density difference, and QTAIM analyses were performed. The study examines the impact of solvent, external static electric field (EF), and concentration of CH2O. The results suggest that the Be12O12 nano-cage is a promising sensor for formaldehyde gas, with the adsorption energy and HOMO-LUMO gap controlled by various factors.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
David Vazquez-Parga, Anabel Jurado, Alberto Roldan, Francesc Vines
Summary: The adsorption and dissociation behaviors of carbon monoxide (CO) on 81 different transition metal surfaces were studied using density functional theory calculations. The study found that late-stage face-centered cubic transition metals weakly adsorb CO perpendicularly, while early-stage body-centered cubic transition metals have strong adsorption capacity. The d-band center was identified as the most effective descriptor for predicting the adsorption and co-adsorption behavior of CO, as well as activation energies.
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Physical
Juan Carlos Serna-Carrizales, Virginia H. Collins-Martinez, Elizabeth Florez, Cesar F. A. Gomez-Duran, Gabriela Palestino, Raul Ocampo-Perez
Summary: This study investigated the single and ternary removal of sulfonamides from water using granular activated carbon. The results showed that activated carbon had a higher affinity for sulfamethoxazole in ternary systems, and the total adsorption capacity doubled in ternary compared to single systems. Additionally, the study proposed three mathematical models to estimate adsorption capacity for each sulfonamide based on pH, temperature, and initial concentration.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Physical
Anu Baby, Cristiana Di Valentin
Summary: Gas sensors based on graphene are of great interest due to its unique properties, which can be modified for specific applications through doping. This study investigates the gas sensing capabilities of trapped transition-metal atoms at the graphene double vacancy through simulations, discussing their performance in terms of stability, sensitivity, selectivity, and reusability for practical applications.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Nanoscience & Nanotechnology
Suphawarat Thupsuri, Chanukorn Tabtimsai, Vithaya Ruangpornvisuti, Banchob Wanno
Summary: Density functional theory calculations were used to investigate the adsorption and sensing of hydrogen and formaldehyde molecules on pristine and transition metal-doped boron nitride nanosheets. The results showed that while the pristine BNNS had weak interactions with the molecules, TM-doped BNNSs exhibited significantly improved adsorption abilities. The energy gap of BNNS was decreased after TM doping, enhancing its sensing abilities for H-2 and CH2O molecules.
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
(2021)
Article
Chemistry, Physical
Saddick Donkor, Zijian Song, Linhua Jiang, Honqiang Chu
Summary: The adsorption mechanisms of inhibitor molecules at the metal-electrolyte interface play a significant role in metallic corrosion control in aqueous conditions. Computational techniques are increasingly used in metal corrosion inhibition research due to their advantages in time, cost, and environmental constraints, as well as the limitations of experimental techniques. This paper discusses the fundamental principles of MD simulation, adsorption mechanism, quantum calculations, and major publications in anticorrosive studies, highlighting the necessity of computational and theoretical approaches to substantiate experimental results.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Materials Science, Multidisciplinary
Di Zhao, Feng Liu, Xiangmei Duan, Deyan Sun
Summary: The study reveals that the orientation of dangling OH bonds in the first adsorbed water layer on noble metal surfaces plays a crucial role in adsorption stability. Specific distribution of these OH bonds is necessary for stability across various adsorption patterns. Additionally, the inplane arrangement of water molecules and the disorder in the orientation of dangling OH bonds contribute to a residual entropy in certain absorption structures, arising from competition between water-water and water-metal interactions.
COMPUTATIONAL MATERIALS SCIENCE
(2022)
Article
Chemistry, Physical
Jianyong He, Qiqi Zhou, Shengda Chen, Mengjie Tian, Chenyang Zhang, Wei Sun
Summary: This study investigated the interfacial microstructures and adsorption mechanisms of benzohydroxamic acid (BHA) on Pb2+-activated cassiterite (1 1 0) surface using Raman spectroscopy, AFM, XPS, HRTEM, and DFT calculations. The results showed that the major surface species was the Pb-BHA complex, and BHA could also chemically adsorb on the surface. Raman spectra and HR-TEM images further supported these findings.
APPLIED SURFACE SCIENCE
(2021)
Article
Construction & Building Technology
Chi Feng, Yuqun Zhuo, Pengbo Hu
Summary: This study investigates the enhancement mechanism of formaldehyde adsorption on graphene via density functional theory (DFT) for the purpose of purifying indoor air without exchanging pollutants with the outdoor atmosphere. The distribution and relationship of adsorption sites, the effect of dopant atoms, and the transition from weak to strong adsorption are the main focuses of the research. The results show that pure graphene has little affinity to formaldehyde due to a lack of polar surface electron. However, with the doping of aluminum (Al) and nitrogen (N) atoms, stronger adsorption and easier transition from weak physisorption to strong chemisorption are observed, expanding the adsorption areas for formaldehyde on doped graphene.
JOURNAL OF BUILDING ENGINEERING
(2023)
Article
Thermodynamics
Zhifeng Nie, Jiushuai Deng, Yangmin Zhou, Shuming Wen, Yanqing Hou
INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER
(2017)
Article
Thermodynamics
Zhifeng Nie, Palghat A. Ramachandran, Yanqing Hou
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER
(2018)
Article
Engineering, Chemical
Yangmin Zhou, Yanqing Hou, Zhifeng Nie, Gang Xie, Wenhui Ma, Yongnian Dai, Palghat A. Ramachandran
THEORETICAL FOUNDATIONS OF CHEMICAL ENGINEERING
(2019)
Article
Chemistry, Multidisciplinary
Taoyu Zou, Jiawei Chang, Quyuan Chen, Zhifeng Nie, Liangfei Duan, Tingting Guo, Yumin Song, Wei Wu, Hai Wang
Article
Thermodynamics
Yadong Li, Zhifeng Nie, Yanqing Hou, Gang Xie, Lin Tian
INTERNATIONAL JOURNAL OF THERMAL SCIENCES
(2020)
Article
Thermodynamics
Zhifeng Nie, Yajun Wang, Chen Wang, Qijun Guo, Yanqing Hou, Palghat A. Ramachandran, Gang Xie
Summary: The addition of a quartz ceramic lining in a Siemens reactor can significantly reduce energy consumption and increase energy efficiency in polysilicon production. This change not only smooths temperature and thermal stress distribution, but also allows for an increase in rod deposition radius.
APPLIED THERMAL ENGINEERING
(2021)
Article
Chemistry, Physical
Chenghan Li, Tingting Guo, Mengke Guo, Yumin Song, Zhifeng Nie, Xiangguang Li, Gang Yu
Summary: This study presents a facile method for preparing gold-platinum alloy porous nanowires (AuPt PNWs) with tunable composition, which exhibit excellent performance in direct methanol fuel cells. The PNWs with the composition of Au28Pt72 show the highest activities in the methanol solution, with good stability after 2000 cycles.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Nanoscience & Nanotechnology
Peiguang Shi, Yuming Song, Ju Tang, Zhifeng Nie, Jiawei Chang, Qiuyuan Chen, Yunfei He, Tingting Guo, Jin Zhang, Hai Wang
Summary: Red fluorescent carbon quantum dots (R-CQDs) with ultranarrow bandwidth emission were synthesized using a one-step solvothermal method. The R-CQDs were characterized using various spectroscopic methods including photoluminescence. The photoluminescence properties of R-CQDs were found to be independent of the excitation wavelength, with the strongest emission peak at 674 nm, a full width at half maximum (FWHM) of only 23.2 nm, and a quantum yield (QY) of 7.54%. Additionally, the R-CQDs showed potential as a diagnostic marker, as they were able to enter aloe tissue. The narrow emission width and excellent QY of the R-CQDs can be attributed to the surface and edge C = O, C = N groups, as well as Ti doping. Therefore, R-CQDs have wide applications in display devices, cell labeling, and bio-imaging.
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
(2022)
Article
Chemistry, Multidisciplinary
Chen Wang, Yajun Wang, Qijun Guo, Enrui Dai, Zhifeng Nie
Summary: Research on gas sensing materials for detecting or removing toxic phosgene (COCl2) is highly significant for environmental and biological protection. In this study, the adsorption performance of COCl2 on pristine phthalocyanine (Pc) and metal-decorated Pc monolayers (CuPc, GaPc, RuPc) was investigated using first-principles calculations. The results show that RuPc monolayer exhibits a high sensitivity and fast desorption speed to COCl2, making it a potential candidate for phosgene sensors.
Article
Chemistry, Physical
Jie Zeng, Minjia Yang, Huihui Xiong, Bin Zhang Revision, Zhifeng Nie
Summary: Density functional theory calculations were used to study the adsorption and diffusion of oxygen on different sites of Ta surface, and the effects of rare earth doping on the adsorption and diffusion behavior were investigated. The results show that rare earth doping enhances the adsorption ability and reduces the energy barrier of oxygen diffusion.
APPLIED SURFACE SCIENCE
(2022)
Article
Materials Science, Multidisciplinary
Shihong Huang, Ting Lei, Yan Cui, Zhifeng Nie
Summary: The distribution of titanium, carbon and associated elements in a smelting process was studied using a chemical equilibrium calculation method. It was found that the AIR ratio can be adjusted to achieve selective reduction of oxides in the melt.
FDMP-FLUID DYNAMICS & MATERIALS PROCESSING
(2022)
Article
Thermodynamics
Zhifeng Nie, Yanqing Hou, Jiushuai Deng, Palghat A. Ramachandran, Shuming Wen, Wenhui Ma
APPLIED THERMAL ENGINEERING
(2017)
