Article
Engineering, Environmental
Shuhui Zhang, Liwei Wang, Yan Zhang, Fan Cao, Qie Sun, Xiaohan Ren, Ronald Wennersten
Summary: The study explores the influence mechanism of hydroxyl groups on the adsorption of SO2 by activated carbon through experiments and simulations. The results show that hydroxyl functional groups promote the physical adsorption of SO2 on activated carbon by increasing its polarity. The hydroxyl groups also enhance the physisorption of SO2 and H2O through dipole-dipole interactions and hydrogen bonding. The coexistence of SO2, H2O, and O2 on activated carbon promotes their mutual physisorption through non-covalent interactions.
JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING
(2022)
Article
Chemistry, Physical
Alexis Sangnier, Eric Genty, Mathilde Iachella, Philippe Sautet, Pascal Raybaud, Mickael Matrat, Christophe Dujardin, Celine Chizallet
Summary: The study investigates the adsorption modes and strength of CO on platinum catalysts supported on gamma-Al2O3, revealing that CO primarily occupies top sites on supported Pt clusters. Compared to Pt(111), CO coverage is higher on supported Pt clusters and cluster reconstruction is observed at high coverage.
Article
Materials Science, Multidisciplinary
Man Jiang, Hui Du, Ao Gan, Muyi Ni, Bin Zhao
Summary: Radiotoxic Po, mainly formed as PbPo, is produced during normal operation of lead-bismuth eutectic in lead-bismuth fast reactors and accelerator-drive systems. Some hazardous PbPo molecules evaporate and accumulate in the cover gas. This study investigated the adsorption and dissociation of PbPo on Pd surfaces using density functional theory. The results showed that PbPo strongly chemisorbs on Pd(100), Pd(110), and Pd(111) surfaces, with adsorption energies ranging from -1.14 eV to -5.36 eV.
JOURNAL OF NUCLEAR MATERIALS
(2023)
Article
Chemistry, Physical
Henrik Ostrom, Bingjie Zhang, Tiffany Vallejo, Bryn Merrill, Jeremy Huang, Jerry LaRue
Summary: Methanol decomposition on Ni(111) surfaces has been studied in the presence and absence of oxygen, revealing that both C-H and O-H bonds break to form carbon monoxide and atomic hydrogen on the surface. The presence of oxygen stabilizes the surface H atoms, leading to slightly higher desorption temperatures.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Materials Science, Multidisciplinary
Yanlin Yu, Wenxian Huang, Zhiming Liu, Zuofu Hu, Ligen Wang
Summary: This study utilized ab initio calculations to investigate the surface segregation phenomena of Cu3M(1 1 1) alloy systems with chemisorbed CO. The results showed that CO adsorption can significantly alter the segregation tendency of the Cu3M(1 1 1) surface. Additionally, the strength of surface-adsorbate binding directly affects the surface segregation tendency in a reactive environment.
COMPUTATIONAL MATERIALS SCIENCE
(2022)
Article
Chemistry, Physical
Xiaohang Du, Guihua Liu, Yuhong Luo, Jingde Li, Luis Ricardez-Sandoval
Summary: In this study, the ORR reaction kinetics on PtCu (111) surfaces were systematically investigated using Density Functional Theory analysis, revealing that the defective PtCu (111)-DF surface is more active. In addition, the presence of hydronium was found to effectively promote the ORR reaction when considering both H coverage and solvent effect.
APPLIED SURFACE SCIENCE
(2021)
Article
Chemistry, Physical
Xiujun Wang, Weitao Pan, Xiaoqing Yuan, Baitao Li
Summary: In this study, density functional theory calculations were used to investigate the effect of iron doping in Ni3Fe(111) catalyst on the carbon resistance during methane reforming with CO2. The results showed that the energy barrier for CH dissociation on Ni3Fe(111) was lower than on Ni(111), indicating that the former was more favorable for carbon formation. Additionally, the rate of C binding with O to form CO was much faster on Ni3Fe(111) compared to pure Ni(111). Experimental results further confirmed that the carbon deposition on Ni3Fe/gamma-Al2O3 was less than on Ni/gamma-Al2O3.
APPLIED SURFACE SCIENCE
(2022)
Article
Chemistry, Multidisciplinary
Yingzhe Yu, Peng Ji, Weiwei Zhang, Kuiwei Yang, Minhua Zhang
Summary: Obtaining synthetic natural gas from coal is an effective method to address the contradiction between supply and demand of natural gas, achieve clean and efficient utilization of coal, and promote energy transformation. The research reveals that Ni-based catalysts, particularly Ni3Fe(211)-AB, exhibit significant activity in the CO methanation process.
NEW JOURNAL OF CHEMISTRY
(2023)
Article
Engineering, Environmental
Qixin Zhou, Jinsong Zhou, Lingtao Zhou, Chenghang Zheng, Zhuang Liu, Yang Lu, Bohao Li
Summary: DFT-D2 theoretical calculations were used to investigate the adsorption behaviors and mechanisms of elemental mercury (Hg-0) on the low-Miller index mackinawite surface (FeS(001)-S surface) with the involvement of carbon or sulfur. The results showed that carbon atom can act as a linker between the substrate and the Hg atom, while sulfur-doped surface led to the formation of a chemical bond between the Hg atom and the surface. The adsorption process followed Langmuir-Hinshelwood Mechanism.
CHEMICAL ENGINEERING JOURNAL
(2022)
Article
Nanoscience & Nanotechnology
Chan Hyun Lee, Kwangsoo Kim, Jisoo Kim, Kanghee Cho, Sang-Sup Han, Hyun Wook Kim, Ki Bong Lee, Byung-Hyun Kim, Jong Hyeok Park, Kyoungsoo Kim, Jong-Ho Park
Summary: In this study, zeolite Y-based adsorbents with Cu-(I) ions occupying the supercage cation sites are prepared, and the Cu-(I) ions are found to significantly enhance CO adsorption at low pressures. Unexpectedly, the adsorbents with excess CuCl can exhibit extremely high CO/CO2 selectivity due to molecular sieving behavior. Density functional theory calculations show that the strong interaction between C 2p and Cu 3d states allows CO molecules to remain adsorbed in pseudoblocked pores by CuCl, resulting in the high CO/CO2 selectivity. One of the prepared adsorbents, CuCl/Y with 50 wt % CuCl, can selectively capture 3.04 mmol g(-1) of CO with a CO/CO2 selectivity of >3370.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Chemistry, Physical
Shange Mei, Wanzhen Liang
Summary: To understand the mechanism of CO electrochemical reduction on Cu(111), we performed first principles calculations on the two electrocatalytic reactions, with the inclusion of solvent effect and constant potential. By using the electrochemical nudged elastic band (eNEB) method, we located the transition states of the two reactions under constant potential conditions. The charge effect in the reactions was analyzed through charge correction in the constant potential model and Bader charge analysis. Furthermore, we discovered that the COH* reaction pathway is only present within a specific potential range when using the implicit solvent model.
Article
Nanoscience & Nanotechnology
Songlin Li, Min Zhang, Youqiang Dong, Jie Gao, Pengfei Cheng, Hai Wang
Summary: This study used density functional theory calculations to investigate the sensing properties of P-doped Co3O4(111) surface towards volatile organic compounds (VOCs). The results showed that P doping can change the surface electronic distribution, enhance the charge transfer of formaldehyde, and increase the adsorption energy of other molecules, thus improving the sensing properties.
ACS APPLIED NANO MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
Chanukorn Tabtimsai, Wandee Rakrai, Chatthai Kaewtong, Banchob Wanno
Summary: Density functional theory is used to study the geometry, binding, and adsorption properties of CO molecule on pristine and transition metal (TM)-doped boron nitride nanosheets (BNNS). The results show that TM atom binds strongly to BNNS with B and N vacancies, and the energy gaps of TM-doped BNNSs are smaller than pristine BNNS. CO tends to attach to TM-doped BNNSs with larger adsorption energy and shorter adsorption distance than pristine BNNS. The interaction between CO and TM-doped BNNSs is characterized by strong donor-acceptor interaction. The electrical conductivity and energy gaps of TM-doped BNNSs are significantly changed after CO adsorption. TM-doped BNNSs can be used as reactive and sensitive nanomaterials for adsorption and sensing applications.
DIAMOND AND RELATED MATERIALS
(2023)
Article
Chemistry, Physical
Houyu Zhu, Xin Li, Naiyou Shi, Xuefei Ding, Zehua Yu, Wen Zhao, Hao Ren, Yuan Pan, Yunqi Liu, Wenyue Guo
Summary: Ni/ZnO catalysts are widely recognized for their excellent desulfurization activities, but the specific reaction mechanism on the Ni active center has been unclear. Through DFT calculations, it was found that Ni-55 cluster exhibits higher desulfurization activity compared to Ni(111) surface, and direct S diffusion on the Ni substrate plays a significant role in transferring surface S to ZnO.
CATALYSIS SCIENCE & TECHNOLOGY
(2021)
Article
Chemistry, Physical
Lindsay R. Merte, Nicolas Braud, Lars Buss, Malthe Kjaer Bisbo, Harald J. Wallander, Jon -Olaf Krisponeit, Jan Ingo Flege, Bjork Hammer, Jens Falta, Edvin Lundgren
Summary: The high performance of platinum-tin catalysts in oxidation reactions is attributed to the formation of tin oxides at the metal surface. However, little is known about the structure of these oxides and their catalytic properties. In this study, we demonstrate that surface oxides on Pt3Sn(111) incorporate oxygen at the metal interface, which can be removed by reaction with CO. This oxygen storage mechanism is enabled by the asymmetrical coordination state of Sn2+.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Physical
Qi-Wen Chen, Ze-Qing Guo, Jian-Ping Zhou
Summary: Multifunctional continuous solid solutions NFMTO-x were successfully synthesized via a one-step hydrothermal method by controlling the ratio of Mg and Fe. The NFMTO-x materials exhibited enhanced visible light response, effective adsorption and photocatalytic degradation of organic pollutants, CO2 methanation capability, and easy recyclability due to their magnetic properties. This research provides a significant multifunctional material for water purification.
APPLIED SURFACE SCIENCE
(2024)
Review
Chemistry, Physical
George E. Stan, Maziar Montazerian, Adam Shearer, Bryan W. Stuart, Francesco Baino, John C. Mauro, Jose M. F. Ferreira
Summary: Bioactive glasses have the ability to form strong bonds with tissues and release therapeutic ions. However, their biomechanical compatibility limits their use in load-bearing applications. The use of magnetron sputtering technology to fabricate BG coatings shows promise in improving their efficacy and potential for application.
APPLIED SURFACE SCIENCE
(2024)
Article
Chemistry, Physical
Zhaoxuan Wang, Zhicheng Yan, Zhigang Qi, Yu Feng, Qi Chen, Ziqi Song, Meng Huang, Peng Jia, Ki Buem Kim, Weimin Wang
Summary: The corrosion behavior of Fe-60 and Fe-83 ribbons in 0.6 M NaCl was studied. Fe-60 exhibited a local corrosion mode and formed a stable passivation film with higher corrosion resistance, while Fe-83 showed a combination of local and global corrosion modes and had lower corrosion resistance. Controlling the precipitation of nanocrystalline phases and increasing the POx content in the passivation film significantly improved the corrosion resistance of Fe-based glassy alloys.
APPLIED SURFACE SCIENCE
(2024)
Article
Chemistry, Physical
Hao-Kai Peng, Sheng-Yen Zheng, Wei-Ning Kao, Ting-Chieh Lai, Kai-Sheun Lee, Yung- Hsien Wu
Summary: This study investigates the effects of high energy/fluence proton radiation on the performance of HfZrOx-based FeFETs memory with different Zr content. The results show that the characteristics of FeFETs are influenced by proton radiation, and the extent of the influence depends on the Zr content. FeFETs with 50% Zr content exhibit minimal changes in memory window and demonstrate good endurance and retention performance.
APPLIED SURFACE SCIENCE
(2024)
Article
Chemistry, Physical
Zongyi Yue, Guangyi Wang, Zengguang Huang, Sihua Zhong
Summary: In this study, AZO and ITO films were successfully tuned as excellent passivation layers for c-Si surfaces, achieving effective minority carrier lifetime and outstanding optical properties through the optimization of annealing temperature and interfacial silicon oxide.
APPLIED SURFACE SCIENCE
(2024)
Article
Chemistry, Physical
Martin Hruska, Jan Kejzlar, Jaroslav Otta, Premysl Fitl, Michal Novotny, Jakub Cizek, Oksana Melikhova, Matej Micusik, Peter Machata, Martin Vrnata
Summary: This paper presents a detailed study on the hydrogen sensing capabilities of highly nanoporous black gold films. The films exhibit fast response and recovery times at low temperatures. Different levels of nanoporosity were prepared and tested to investigate the sensing properties, and it was found that nanoporous black gold is suitable for hydrogen sensing. The sensitivity of the film depends on its nanoporosity.
APPLIED SURFACE SCIENCE
(2024)
Article
Chemistry, Physical
Yupu Wang, Gaofeng Teng, Chun To Yiu, Junyi Zhu
Summary: In the study of BM-SCO and HSCO thin films, it was found that H vacancies tend to prefer sites near the external surface or oxygen vacancy channels (OVCs), while H interstitials prefer sites of oxygen on a layer that contains six-fold coordinated Co. These findings not only enrich the understanding of complex surface phenomena of defect formation but also provide an explanation for the reversibility during phase transformation.
APPLIED SURFACE SCIENCE
(2024)
Article
Chemistry, Physical
Jiafeng Lu, Linping Teng, Qinxiao Zhai, Chunhua Wang, Matthieu Lancry, Ye Dai, Xianglong Zeng
Summary: In this study, we achieved full control of fiber nanograting orientation by manipulating laser polarization, and tailored space variant fiber nanogratings, which expanded the diversity in fiber nanograting engineering.
APPLIED SURFACE SCIENCE
(2024)
Article
Chemistry, Physical
Yibo Liu, Yujie Tao, Yue Liu, Qi Sun, Qinrong Lin, Kexin Kang, Qinghua Zhang, Qingjie Sun
Summary: This study investigates the wettability of the Ti-Cu-Fe multi-metal system, specifically the wetting behaviors of CuSi3 droplets on TC4 and 304SS plates. The results show that the CO2 + Ar gas atmosphere significantly affects interfacial mass transfer, thus influencing the wettability of the systems.
APPLIED SURFACE SCIENCE
(2024)
Article
Chemistry, Physical
Jimei Liu, Fei Wang, Rong Guo, Yuqi Liu, Mengyu Zhang, Jaka Sunarso, Dong Liu
Summary: This study developed Co/MXene composites with anti-corrosion properties by varying the cobalt content. These composites exhibited remarkable electromagnetic absorption performance and high resistance to corrosion under various corrosive conditions. The study also revealed the mechanism of electron transfer from cobalt to MXene and the electromagnetic dissipation behavior originated from polarization loss alone.
APPLIED SURFACE SCIENCE
(2024)
Article
Chemistry, Physical
Moujie Huang, Yongsong Ma, Jingbo Yang, Lingyun Xu, Hangqi Yang, Miao Wang, Xin Ma, Xin Xia, Junhao Yang, Deli Wang, Chuang Peng
Summary: Strong metal-support interactions (SMSIs) are important for enhancing catalytic activities and stability in thermal catalysis. This study demonstrates a method to create SMSIs in electrocatalysis using carbon nanotubes and Ru nanoparticles, resulting in excellent catalytic activity and stability.
APPLIED SURFACE SCIENCE
(2024)
Article
Chemistry, Physical
Ravi Trivedi, Brinti Mondal, Nandini Garg, Brahmananda Chakraborty
Summary: This study explores the potential of biphenylene as a nanocarrier for the delivery of the anticancer drug cisplatin. It is found that biphenylene offers physical stability, rapid release rate, solubility, and bio-compatibilities compared to other nanocarriers. The adsorption of cisplatin on the surface of biphenylene involves charge transfer from cisplatin to biphenylene. The drug is shown to be released at body temperature in an acidic environment. Biphenylene also exhibits excellent cytotoxicity activity and cellular uptake of the drug. Overall, biphenylene shows promise as a potential nanocarrier for cisplatin delivery.
APPLIED SURFACE SCIENCE
(2024)
Article
Chemistry, Physical
Hyun Jeong, Hyeong Chan Suh, Ga Hyun Cho, Rafael Salas-Montiel, Hayoung Ko, Ki Kang Kim, Mun Seok Jeong
Summary: In this study, a potential platform to enhance Raman scattering and increase the number of observable Raman modes in monolayer transition metal dichalcogenides (TMDs) was proposed. The platform consisted of large-scale arrays of gold micropillars (MPs), which were able to enhance the Raman intensity of TMDs and make difficult-to-detect Raman modes observable. The platform showed great industrial advantages and wide applicability due to its low cost, simple process, large controllable area, and short process time.
APPLIED SURFACE SCIENCE
(2024)
Article
Chemistry, Physical
Yasir Abbas, Shafqat Ali, Sajjad Ali, Waqar Azeem, Zareen Zuhra, Haoliang Wang, Mohamed Bououdina, Zhenzhong Sun
Summary: In this study, FeOx@SPNO-C core-shell nanospheres as a catalyst for degradation of sulfamethoxazole (SMX) were successfully synthesized. The synergistic interaction between FeOx and SPNO-C, high carbon charge density, and the presence of C = O groups and N/Fe-Nx sites were found to be key factors for the enhanced degradation of SMX.
APPLIED SURFACE SCIENCE
(2024)
Article
Chemistry, Physical
Qiaoting Yang, Yuxiao Gong, Yan Qian, Zhou-Qing Xiao, Serge Cosnier, Xue-Ji Zhang, Robert S. Marks, Dan Shan
Summary: This study proposes a hierarchical confinement strategy to design Prussian blue nanoparticles (PB NPs) with satisfactory electrocatalytic ability and stability. The catalytic synthesis of PB NPs is achieved through a hydrothermal process, and the as-prepared PB@NH2MIL exhibits efficient electronic transmission and enhanced electrocatalytic properties.
APPLIED SURFACE SCIENCE
(2024)