Article
Chemistry, Physical
Junjie Chen, Linke Li
Summary: Density functional theory calculations were used to study the reaction mechanisms of methane autothermal reforming on Pt(1 1 1) surfaces. The results showed that formyl was the preferred adsorbed oxygen-containing species on the surface, and methane could be dissociated to form carbon via a series of steps including methane oxidation and dehydrogenation. Hydroxyl radicals were found to play a minor role in the overall reforming process, with their main relevance being the formation of methanol fragments from carbon adsorbed on the surface.
APPLIED SURFACE SCIENCE
(2021)
Article
Chemistry, Physical
Ricardo Ruvalcaba, Joseph P. Corbett, Jonathan Guerrero-Sanchez
Summary: In this study, a first-principles investigation on surface reconstruction based on the L1(0)-ordered MnGa(001) with the incorporation of Cu atoms was conducted. The most stable reconstruction was found to be a 1 x 2 structure with Cu-by-Ga substitution at the surface. This structure may serve as a magnetic catalyst, adding another interesting application to MnGa alloys.
APPLIED SURFACE SCIENCE
(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
Nanoscience & Nanotechnology
Mengen Wang, Sai Mu, Chris G. Van de Walle
Summary: The research found that the diffusion of Al on the surface of Ga2O3 is restricted compared to Ga, with migration barriers indicating more limited Al diffusion. Despite thermodynamically preferable octahedral sites, kinetic limitations often lead to Al also occupying tetrahedral sites in (AlxGa1-x)2O3.
ACS APPLIED MATERIALS & INTERFACES
(2021)
Article
Chemistry, Physical
Kaori Seino, Atsushi Oshiyama
Summary: This study conducts first-principles total-energy calculations based on real-space density-functional theory to unveil the atom-scale mechanisms of surface diffusion of adatoms on the Si-faced 3C-SiC(111) stepped surface. The research findings are fundamental in understanding the epitaxial growth mechanisms on SiC surfaces and improving the quality of SiC power devices.
APPLIED SURFACE SCIENCE
(2021)
Article
Chemistry, Physical
Sudipta Roy, Ashwani K. Tiwari
Summary: The dissociation of H2O is found to be more facile than CO on (211) step bimetallic alloy surfaces. Introduction of different metal atoms affects the reactivity of H2O dissociation. Cu-based (211) step alloy surfaces exhibit improved performance as catalysts for the water-gas shift reaction.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Chemistry, Physical
Abir Lal Bose, Vishal Agarwal
Summary: Reduced molybdenum oxides are versatile catalysts for deoxygenation and hydrodeoxygenation reactions. This study used spin-polarized DFT calculations to investigate the oxygen healing energies on reduced molybdenum oxides. The most active site for oxygen abstraction from oxygenated compounds was found to be Mo+4 on MoO2 (100). Comparisons of CO2 adsorption and dissociation on reduced alpha-MoO3 (010) and MoO2 (100) showed that CO2 had stronger adsorption and lower barrier on MoO2 (100), indicating higher activity for deoxygenation of CO2 to CO. The barrier for H-2 chemisorption on MoO2 (100) was found to be 0.7 eV lower than that on reduced alpha-MoO3 (010). The high adsorption energy of anisole on MoO2 (100) may explain the low activity of MoO2 observed during experiments for hydrodeoxygenation of anisole.
Article
Biochemistry & Molecular Biology
Xiaoji Zhao, Yanlu Li, Xian Zhao
Summary: This study investigates the structure, stability, and electronic structure of hydrogen and oxygen vacancy defects on the (100) and (101) growth surfaces of KDP crystals using density functional theory. The effects of acidic and alkaline environments on surface defects are also discussed. The results show that different vacancy defects have varying properties on different surfaces, and acidic environments are conducive to repairing surface defects.
Article
Chemistry, Physical
Al Rey Villagracia, Hui Lin Ong, Dhan Shemaiah Bayasen, Hsin Lin, Melanie David, Nelson Arboleda
Summary: The study introduced impurities such as calcium, potassium, and magnesium into planar aluminene, finding that these interstitial dopants can affect hydrogen adsorption behavior, enhancing hydrogen storage performance. This chemisorption was validated by density functional theory, demonstrating the potential of these materials for hydrogen storage.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Chemistry, Physical
Shota Ono, Junji Yuhara, Jun Onoe
Summary: The study shows that although lead and tin are immiscible, they can form alloys on the surfaces of other metals. By analyzing the stability of ordered alloys PbZ and SnZ in different structures, the phenomena observed in previous experiments can be explained.
CHEMICAL PHYSICS LETTERS
(2021)
Article
Multidisciplinary Sciences
Rohit Dahule, Abhishek Raghav, Adie Tri Hanindriyo, Kenta Hongo, Ryo Maezono, Emila Panda
Summary: The electronic structure and surface energy of monoclinic Cu2SnS3 have been computed using DFT, revealing surface distortion and characteristics of different terminated surfaces. The study shows that the (200) surface is more stable and exhibits metallic characteristics, unlike the semiconducting behavior of bulk CTS.
ADVANCED THEORY AND SIMULATIONS
(2021)
Article
Chemistry, Physical
Dharmendr Kumar, Sriram Goverapet Srinivasan, Vinay Jain, Beena Rai
Summary: Density functional theory calculations show that thione tautomer of 2-mercaptobenzothiazole adsorbs more strongly on pyrite and chalcopyrite surfaces, leading to enhanced efficiency in selective recognition and separation of target minerals.
APPLIED SURFACE SCIENCE
(2022)
Article
Environmental Sciences
Meng Yao Li, Zhou Xin Peng, You Ying Chen, Shi Yun Xiao, Bo Wen Zhang, Yi Xin Shen, Sheng Kang Wang, Xue Song Wang, Zhao Xiang Han
Summary: This study investigates the association between black carbon (BC) and magnetic minerals. The results show that BC and magnetic minerals have similar mineral compositions, with Fe3O4 being the primary magnetic material. The spherical particles on the surface and inside the pores of BC are likely to be the structure of BC-coated Fe3O4. Pyrolysis experiments and quantum chemical calculations confirm the chemical adsorption between Fe3O4 and BC.
SCIENCE OF THE TOTAL ENVIRONMENT
(2023)
Article
Materials Science, Multidisciplinary
Anton Kokalj, Matjaz Dlouhy
Summary: In this study, DFT calculations showed that chemisorbed O and OH species on copper surfaces promote the deprotonation of azole molecules. The activation energy for deprotonation via N-H bond cleavage is lower than that for deprotonation via C-H bond cleavage, leading to increased stability and persistence of adsorbed molecules.
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
Long Lin, Shaofei Li, Weiyang Yu, Linghao Zhu, Jingtao Huang, Zhanying Zhang, Hualong Tao, Wei-Bing Zhang
Article
Chemistry, Multidisciplinary
Yuan-Kai Xu, Hongxing Li, Bin-Guang He, Zi-Peng Cheng, Wei-Bing Zhang
Article
Physics, Applied
Long Lin, Shaofei Li, Linwei Yao, Weiyang Yu, Xiaolin Cai, Liwei Zhang, Wei-Bing Zhang, Zhanying Zhang, Hualong Tao
JOURNAL OF PHYSICS D-APPLIED PHYSICS
(2020)
Article
Chemistry, Physical
Jun-Shan Si, Hongxing Li, Bin-Guang He, Zi-Peng Cheng, Wei-Bing Zhang
Summary: The study systematically investigated the stacking energy and interlayer magnetism of bilayer CrBr3, revealing that the stacking energy is mainly determined by the Coulomb interaction between interlayer Br-Br atoms, while interlayer magnetism can be understood through interactions involving different orbitals. It provides a insightful understanding of the stacking order and interlayer magnetism of bilayer CrBr3, which is useful for understanding the quantum confinement effect of other van der Waals magnetic materials.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Physics, Condensed Matter
Zi-Peng Cheng, Bin-Guang He, Hongxing Li, Wei-Bing Zhang
Summary: This study investigates the Raman spectrum of layered magnetic CrCl3 with different atomic thickness and stacking order from first principles, revealing near-degenerate Raman shift and increasing frequency and intensity of Raman modes with the number of layers. The results propose distinctive signals to identify layer number and stacking order of layered CrCl3, in good agreement with available experiments.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2021)
Article
Environmental Sciences
Lanxin Gu, Zhongyuan Wang, Luwei Liu, Jiayi Luo, Yang Pan, Lian Sun, Hua Wang, Wei-Bing Zhang
Summary: Aldehyde pollution may lead to osteoporosis through oxidative stress. This study explored the associations between mixed aldehydes and bone mineral density (BMD) in different populations. Hexanaldehyde and propanaldehyde had the greatest negative impact on BMD in men. The associations between isopentanaldehyde and propanaldehyde and BMD in men were non-linear.
ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH
(2023)
Article
Engineering, Biomedical
QingXia Guan, Ying Li, Jialin Sun, Weibing Zhang, Xue Zhang, Yumeng Liu, XiaoYing Zhou, XiuYan Li
Summary: This study successfully created a multi-component, self-assembled nano-drug delivery system mediated by glycyrrhetinic acid (GA). The nanoparticles loaded with syringopicroside (S) and hydroxytyrosol (H) showed improved proliferation inhibition of HepG2.2.15 cells and achieved synergistic drug-loaded effects between GPP and SH. The GA-mediated nanoparticles exhibited better targeting ability, longer retention in vivo, and higher concentrations in the liver compared to unmodified nanoparticles.
JOURNAL OF BIOMATERIALS APPLICATIONS
(2023)
Article
Chemistry, Applied
Xinying Guo, Feng Chen, Weibing Zhang
Summary: This study analyzes the pollution characteristics, dietary intake levels, and health effects of 16 polycyclic aromatic hydrocarbons (PAHs) in vegetables, fruits, and meat products in Nantong City, China. The results show that PAHs in these food sources primarily originate from burning of coal, oil or biomass, and are consistent with air or soil pollution sources. The total contents of PAHs in these products are relatively high, but the lifetime carcinogenic risk is relatively low.
JOURNAL OF FOOD COMPOSITION AND ANALYSIS
(2023)
Article
Chemistry, Physical
Can Wang, Kaili Wang, Huaiqiang Wang, Qichao Tian, Junyu Zong, Xiaodong Qiu, Wei Ren, Li Wang, Fang-Sen Li, Wei-Bing Zhang, Haijun Zhang, Yi Zhang
Summary: Superlattice potentials imposed on graphene can alter its Dirac states, enabling the realization of various quantum phases. We experimentally observed a replica Dirac cone at the Brillouin zone center induced by a superlattice in heavily doped graphene with Gd intercalation using angle-resolved photoemission spectroscopy (ARPES). The replica Dirac cone arises from the (root 3x root 3)R30 degrees superlattice formed by the intervalley coupling of two nonequivalent valleys, accompanied by a bandgap opening. The modulation of the replica Dirac band is primarily attributable to the residual frozen gas, which can act as a source of intervalley scattering at temperatures below 30 K. Our results highlight the persistence of the hidden Kekule'-like phase within heavily doped graphene, enriching our current understanding of its replica Dirac Fermions.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Physics, Multidisciplinary
Hongxing Li, Wei-Bing Zhang, Guanghui Zhou
Summary: By employing first-principles calculations, we have predicted strong Dzyaloshinskii-Moriya interactions (DMIs) in CrI3/Metal heterostructures. This is attributed to the large spin-orbit coupling of the I atom and the structural distortion in the CrI3 layer caused by the substrates. Our findings offer a new approach to induce DMI in layered magnetic materials.
NEW JOURNAL OF PHYSICS
(2023)
Article
Materials Science, Multidisciplinary
Bo Huang, Wen -Yu Liu, Xu-Cai Wu, Shu-Zong Li, Hongxing Li, Zhixiong Yang, Wei-Bing Zhang
Summary: Based on first-principles calculations, we demonstrate that two-dimensional YX2 (X = I, Br, and Cl) in a 2H structure are promising ferrovalley semiconductors with large spontaneous valley polarization and high magnetic transition temperature. The natural noncentrosymmetric structure, intrinsic ferromagnetic order, and strong spin-orbit coupling contribute to the large spontaneous valley polarizations of single-layer YX2. The ferromagnetism and valley polarization can be effectively tuned by applying strain, making YX2 competitive candidates for experimental studies and practical applications in valleytronics.
Article
Nanoscience & Nanotechnology
Qing Zeng, Ya-Ru Liu, Wei-Bing Zhang
Summary: Nanoparticles modified asphalt can improve its anti-UV aging performance, and this improvement is further enhanced by Mg/Al doping. The transfer of electrons from nanoparticles to asphalt molecules plays a crucial role, reducing the energy barrier for oxidation reactions, dispersing aged asphaltene, and increasing interaction energy, thus improving the anti-UV aging performance.
ACS APPLIED NANO MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
Hongxing Li, Wei-Bing Zhang, Guanghui Zhou
Summary: This study constructs vdW heterostructures composed of p- and d-magnetic layers and discovers strong interlayer magnetic interaction. By changing the interlayer magnetic order, the electronic structures and magnetic anisotropy of the heterostructures are significantly altered, providing inspiration for designing vdW heterostructures with controllable electronic structures through magnetism.
Article
Chemistry, Multidisciplinary
Hongxing Li, Zi-Peng Cheng, Bin-Guang He, Wei-Bing Zhang
Summary: The study systematically investigates the magnetic properties of monolayer CrI3 functionalized with halogens, revealing a significant increase in magnetic exchange coupling (EX) and magnetic anisotropy (MA) with X atom adsorption, as well as an influence of X coverage. The enhanced EX is attributed to reduced energy difference and increased hopping strength between Cr d and I p orbitals due to the states of the I ligand engineered by the X adatom, alongside providing an additional ferromagnetic superexchange channel. These findings not only shed light on the enhancement of ferromagnetism in CrI3 with atom adsorption, but also suggest a promising approach to improving the ferromagnetism of 2D magnetic materials.
Article
Chemistry, Physical
Hongxing Li, Yuan-Kai Xu, Zi-Peng Cheng, Bin-Guang He, Wei-Bing Zhang
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2020)
Article
Chemistry, Physical
Erhao Gao, Wenjing Feng, Qi Jin, Li Han, Yi He
Summary: The influence of K-doping on the reactive oxygen species and elementary reactions of HCHO catalytic oxidation was investigated using density functional theory (DFT). The introduction of K-doping changed the electronic structures of Ce and O, facilitating the adsorption and activation of HCHO and O2 molecules, enhancing lattice oxygen mobility, and reducing the energy barrier for HCHO oxidation. K-doping also promoted the formation of hydroxyl groups, facilitating HCHO adsorption and oxidation.
Article
Chemistry, Physical
Hao Fu, Zhangliang Xu
Summary: In this study, the adsorption mechanisms and detection performance of formaldehyde, ammonia, and sulfur dioxide on undoped and metal-doped ZnO surfaces were investigated using density functional theory. The results showed that formaldehyde and ammonia were physically adsorbed on the undoped ZnO surface, while sulfur dioxide was weakly chemisorbed. The adsorption energy was enhanced when ZnO was doped with metals. These findings provide theoretical guidance for the application of ZnO substrate materials in gas sensitivity research.
Article
Chemistry, Physical
Atsushi Nomura, Tohru Kurosawa, Migaku Oda, Satoshi Demura, Shogo Kuwahara, Sora Kobayashi, Hideaki Sakata
Summary: The study investigates the tunneling spectra of 1T-TiSe2 in the CDW state and the dip structure below the Fermi level, aiming to determine whether this dip is a CDW gap. The answer to this question is crucial for understanding the driving mechanism of CDW.
Article
Chemistry, Physical
A. S. Petrov, D. I. Rogilo, A. I. Vergules, V. G. Mansurov, D. V. Sheglov, A. V. Latyshev
Summary: This study investigates Si mass transport and morphological transformations on the Si(111) surface during (root 3 x root 3)-Sn reconstruction formation and Si homoepitaxy. The research shows that the formation of different Sn phases at different temperatures affects the Si island nucleation and monatomic step shift, which in turn impact the morphology of the Sn/Si(111) interface. Electromigration-induced drift of disordered Sn domains leads to enhanced noncompensated Si mass transport and surface roughening.
Article
Chemistry, Physical
D. V. Gruznev, L. V. Bondarenko, A. Y. Tupchaya, A. A. Yakovlev, A. N. Mihalyuk, A. V. Zotov, A. A. Saranin
Summary: Deposition of thallium (Tl) onto the Au/Si(111)5 x 2 reconstruction followed by annealing results in the formation of a surface structure with 4 x 2 periodicity. The immiscibility of Au and Tl leads to the migration of Tl atoms over the Si chains. Thallium donates electrons to the surface, converting the metallic surface into an insulating state and altering the inter-chain distance within the array of Au atomic wires.
Article
Chemistry, Physical
Simone Giusepponi, Francesco Buonocore, Barbara Ferrucci, Massimo Celino
Summary: Using ab-initio calculations, the interaction between lead adatom and both clean and doped iron (100) surfaces was investigated. It was found that the lead adatom prefers to adsorb in the hollow site, which is more stable compared to the top and bridge sites, and in this position, it is energetically favorable over the iron adatom. Moreover, lead adsorbed in the hollow site of the iron (100) surface doped with chromium was found to create a more stable system compared to nickel-doped surfaces with an iron adatom in the same position. The study also explored inter-layer distances, bonding mechanisms, magnetic behaviors, and charge density differences. The results provide insights into the role of doping in the interaction between lead adatom and iron surface, and have implications for the analysis of corrosion processes caused by liquid lead.
Article
Chemistry, Physical
Shuo Zhang, Jin-Ho Choi
Summary: The recent synthesis of two-dimensional layered WSi2N4 has attracted attention due to its potential applications. This study investigates the catalytic performance of WSi2N4 monolayers with nitrogen vacancies in the hydrogen evolution reaction using first-principles calculations. The results show that the defective WSi2N4 monolayers exhibit remarkably high catalytic activity comparable to platinum catalysts. Electronic structure calculations also reveal the emergence of spin-polarized states due to the introduction of nitrogen vacancies.
Article
Chemistry, Physical
Xiaoyan Yu, Xin Cao, Wei Kang, Shanhua Chen, Ao Jiang, Yuhao Luo, Wenwei Deng
Summary: First-principles calculations were used to investigate the electronic properties of a TiO2 heterostructure modified with Bi2Te3 co-catalyst. The study revealed that the Bi2Te3/TiO2 interface introduced optimal band offsets, effectively suppressing electron-hole recombination and enhancing the utilization efficiency of photo-generated carriers. Additionally, the Bi2Te3 co-catalyst introduced extra catalytic active sites, further boosting the photo-catalytic hydrogen evolution efficiency.
Article
Chemistry, Physical
Filippo Longo, Emanuel Billeter, Selim Kazaz, Alessia Cesarini, Marin Nikolic, Aarati Chacko, Patrik Schmutz, Zbynek Novotny, Andreas Borgschulte
Summary: Alkaline water electrolysis is a simple and efficient method for renewable hydrogen production, utilizing cheap and abundant transition metals. The catalytic properties of Ni materials are enhanced by the formation of oxidized compounds on the surface. The high electrocatalytic activity of Ni (oxy)-hydroxides is directly related to water intercalation in the passivation layer, supporting the hypothesis of a water mediated OH- diffusion mechanism. The self-organization of the surface structure during passivation layer formation enables high electrode performance.
Article
Chemistry, Physical
Mohan Kumar Kuntumalla, Miriam Fischer, Alon Hoffman
Summary: By investigating the bonding, retention, and thermal stability of nitrogen in H-Diamond (100), it was found that nitrogen can partially recover its bonding with carbon atoms after high-temperature annealing, indicating a high thermal stability of nitrogen in diamond.
Article
Chemistry, Physical
Dong Yue, Liangying Wen, Rong Chen, Jianxin Wang, Zhongqing Yang
Summary: The adsorption behavior of Cl2 molecules on the TiC surface and the formation and transfer of reaction products were studied using first-principles ab initio calculations. The results show that the Cl atoms bonded to the surface Ti atoms are more stable, and the TiCl3 intermediate is easier to form than the TiCl2 intermediate.
Article
Chemistry, Physical
Yatao Wang, Peng Zhang, Hongjuan Li, Qiuju Xu, Shujun Liu, Xiaopeng Liu, Xuehua Guo, Yitao Li, Jinzhang Liu, Sen Dong, Zhi Wei Seh, Qianfan Zhang
Summary: In this study, the adsorption performance of two types of metal-organic frameworks (MOFs) for thiophene and benzene was experimentally investigated. The results showed that IZE-1 exhibited high selectivity and superior adsorption capacity for thiophene, especially at low concentrations. First-principles calculations and molecular dynamics simulations provided insights into the mechanism of thiophene adsorption and the high selectivity observed. This research demonstrates the potential of MOFs for thiophene adsorption, particularly at high concentrations.
