Article
Chemistry, Physical
Sydney N. Lavan, Adedayo M. Sanni, Aaron S. Rury, Zhen-Fei Liu
Summary: Two-dimensional hybrid organic-inorganic perovskites (2D HOIPs) are important energy materials with electronic properties influenced by coupling between inorganic and organic layers. Raman spectroscopy measurements and first-principles calculations were used to study Raman-active modes in four 2D HOIPs, revealing how the inorganic lattice framework modulates the vibrational properties of the organic cations. The properties of Raman-active ammonium bending modes can effectively probe the local microscopic structure of the inorganic lattice framework in 2D HOIPs.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Chemistry, Physical
Yanzhe Gai, Dezhi Yi, Yuanqing Ding, Shuaize Wang, Guangning Qian, Zheng Liang
Summary: This paper investigates the effect of surface heteroatoms on the growth of polysilicon prepared by chemical vapor deposition (CVD) using density-functional theory (DFT). The results suggest that on a partially oxidized silicon substrate, silicon deposition would preferentially occur in the oxidized region, while on a hydrogenated silicon substrate, silicon deposition would uniformly take place over the entire surface.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Physical
Muhammad Rifqi Al Fauzan, Thanh Ngoc Pham, Harry Handoko Halim, Yuji Hamamoto, Kouji Inagaki, Ikutaro Hamada, Yoshitada Morikawa
Summary: In this study, the NO reduction reaction on different Cu surfaces was investigated at various temperatures. It was found that the reaction can occur through monomer dissociation and dimer-mediated dissociation pathways. During the cold start period, dimer-mediated dissociation is the predominant reaction, while at typical catalyst temperatures, monomer dissociation also takes place, leading to a decrease in NO conversion.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Physics, Condensed Matter
Xiaoping Han, Noureddine Amrane, Naser Qamhieh, Zongsheng Zhang, Maamar Benkraouda
Summary: The influence of different Sr contents on the optoelectronic and photovoltaic properties of CH3NH3PbI3 is investigated. It is found that 25% Sr content can significantly improve the photovoltaic performance by reducing the band gap and enhancing the carrier mobility. CH3NH3Pb0.75Sr0.25I3 is estimated to have a power conversion efficiency of about 19%. Additionally, the material exhibits high dynamic and structural stabilities. The effects of lower Sr contents are slight.
PHYSICA B-CONDENSED MATTER
(2023)
Article
Materials Science, Multidisciplinary
Haibo Xue, Geert Brocks, Shuxia Tao
Summary: This study systematically investigates the intrinsic point defects in six primary metal halide perovskites using density functional theory calculations. The impact of different anions and cations on defect formation energies and charge state transition levels are compared within a single computational scheme. The study identifies the physical origins underlying the observed trends and reveals the dominance of certain defects in different perovskite compounds.
PHYSICAL REVIEW MATERIALS
(2022)
Article
Chemistry, Physical
Rong Chen, Fu Liu, Yuchao Tang, Yanjie Liu, Ziqiang Dong, Zhenyan Deng, Xinluo Zhao, Yi Liu
Summary: This study investigates the effects of hydrocarbon precursors and alloying elements on the initial growth of carbon nanomaterials. Using first-principles calculations and machine learning methods, the adsorption of hydrocarbon molecules on different alloy surfaces is studied. The results show variations in adsorption energies and ML models are used to predict the outcomes. The findings provide a theoretical basis for the design of alloy catalysts.
APPLIED SURFACE SCIENCE
(2022)
Article
Biochemistry & Molecular Biology
Lingtao Liu, Chenxin Zhang, Wenshou Wang, Genghong Li, Bingtian Zhu
Summary: The adsorption and decomposition of SO2 on a Ni surface were studied, and it was found that doping with a second metal can change the adsorption and decomposition behavior. Doping with cobalt slightly increases the adsorption energy. The order of adsorption energy for the most stable configurations is Co > Ni > Cu > Rh > Pd.
Article
Chemistry, Physical
Jingwen Zhou, Jin Suk Chung, Sung Gu Kang
Summary: This study examines the NH3 decomposition process over metal clusters on titanium phthalocyanines. The relationship between the dehydrogenation step and the step for associative desorption of nitrogen is investigated, with the latter being the rate-determining step. It is found that the electric field polarity has different effects on the dehydrogenation step and the step for associative desorption of nitrogen. This study provides insights for the design of high-performance catalysts for NH3 decomposition.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2023)
Article
Chemistry, Physical
Hua-Jian Tan, Huan-Huan Zhang, Xi-Bo Li, Ying Xu, Xiao-Lin Wei, Wen-Jin Yin, Li-Min Liu
Summary: The evolution process from MoS2 to MoSSe was systematically studied using first-principles calculations. The formation energy of MoS(2-delta)Se delta increases with selenylation ratio delta, and Se atoms tend to form pairs and follow a growth rule of (6n + 1). The stability of the intermediate is mainly governed by the Mo 4d orbitals.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Physical
Hua-Jian Tan, Huan-Huan Zhang, Xi-Bo Li, Ying Xu, Xiao-Lin Wei, Wen-Jin Yin, Li -Min Liu
Summary: In this study, the evolution process of Janus MoSSe from MoS2 is systematically investigated using first-principles calculations. The results show that the formation energy of MoS(2-delta)Se delta increases with the selenylation ratio delta, and Se atoms prefer to form a pair in Se-NN-Se configuration. Furthermore, the stability of the intermediate structure is mainly influenced by the Mo 4d orbitals in different crystal fields, which results in different orbital splitting and affects the evolution process of Janus MXY.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Multidisciplinary
Kun Yuan, Pengju Hao, Xiaolin Li, Yang Zhou, Jianbo Zhang, Shengwen Zhong
Summary: Density functional theory (DFT) and a periodic slab model were used to study the adsorption of ammonia on the MoN(0001) surface. The results showed that NH3 molecule preferred to adsorb at the top position, while NH2 and H were adsorbed at triple hcp sites, and NH and N were adsorbed at triple fcc sites. The dehydrogenation of NH3 mainly takes place through a step-by-step mechanism of N2H4.
NEW JOURNAL OF CHEMISTRY
(2021)
Article
Chemistry, Physical
Maximiliano Senno, Silvia Tinte
Summary: This study investigates the structural and electronic properties of mixed A-site cation MA/FA lead iodide perovskites using static first-principles calculations. It reveals the impact of cation mixing on the physics of lead halide perovskites, highlighting the role of hydrogen bonds in stabilizing the structure of hybrid perovskites.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
P. Alvarez-Zapatero, A. Lebon, R. H. Aguilera del Toro, A. Aguado, A. Vega
Summary: This study conducted a comprehensive ab initio investigation on ZnMg nanoalloys, revealing that small amounts of magnesium can increase oxygen reactivity while reducing stress on the cluster substrate, promoting the growth of the oxide crust and protecting the core. Experimental observations suggest that stoichiometries close to Mg2Zn11 and MgZn2 compositions are optimal for corrosion protection in Zn-Mg alloys.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Multidisciplinary
Chol-Hyok Ri, Yun-Sim Kim, Un-Gi Jong, Yun-Hyok Kye, Se-Hun Ryang, Chol-Jun Yu
Summary: In this study, lead-free potassium iodide perovskite solid solutions KBI3 with B-site mixing between Ge/Sn and Mg were proposed as potential photocatalysts for water splitting hydrogen evolution based on first-principles calculations. The calculations showed that solid solutions with proper Mg content have appropriate band gaps, charge carrier effective masses, and photoabsorption coefficients for absorbing sunlight, as well as promising band edge alignment with respect to water redox potentials. These results provide motivation for experimental synthesis of these solid solutions.
Article
Chemistry, Physical
Eun Ho Kim, June Ho Lee, Seong Hun Kim, Jun Hyeong Gu, Donghwa Lee
Summary: The research reveals that in CsSnBr3, the Sn vacancy formed by oxidizing Sn2+ is stabilized on the surface, limiting further oxidation; while in MASnBr3, the Sn vacancy moves to the bulk region, resulting in a continuous oxidation process. The stabilization of Sn vacancy is closely related to the polarization caused by the A-site cation.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Chemistry, Physical
Changming Zhao, Hu Xu
Summary: This study reveals a new mechanism for photocatalytic CO oxidation, showing that a sustained catalytic cycle can occur on a defect-free TiO2 surface, where holes act as catalysts and are not consumed. This provides a promising strategy for catalyst design.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Applied
Geping Qu, Danish Khan, Feini Yan, Armagan Atsay, Hui Xiao, Qian Chen, Hu Xu, Ilgin Nar, Zong-Xiang Xu
Summary: The combination of thiophene and phthalocyanine as isomers can improve the photovoltaic performance and structural stability of perovskite solar cells, achieving a highest power conversion efficiency of 18%.
JOURNAL OF ENERGY CHEMISTRY
(2022)
Article
Chemistry, Physical
Sajjad Ali, Ghulam Yasin, Rashid Iqbal, Xiang Huang, Jun Su, Shumaila Ibraheem, Zhe Zhang, Xiaoqiang Wu, Fazli Wahid, Pir Muhammad Ismail, Liang Qiao, Hu Xu
Summary: In this work, a novel single-layered porous aza-fused pi-conjugated graphene-analogous 2D material (PAG) with well-organized nanopores and consistently allocated nitrogen atoms as supporting specie to coordinate cobalt (Co) atom through nitrogen inside (Co-PAG) is reported for CO2 conversion to formic acid. The stability and effectiveness of Co-PAG as a catalyst for CO2 hydrogenation and electrochemical reduction to formic acid is confirmed by molecular dynamic simulations. The results show that Co-PAG exhibits reduced band gap and higher selectivity and energy favorable for formic acid production compared to PAG.
MOLECULAR CATALYSIS
(2022)
Article
Materials Science, Multidisciplinary
Z. J. Chen, Z. J. Xie, Y. J. Jin, G. Liu, H. Xu
Summary: The study introduces a new type of closed nodal lines, intersecting nodal rings, which exhibit unique phonon properties in the real material AgAlO2, providing first-principles calculations support for hybrid nodal-ring phonons.
PHYSICAL REVIEW MATERIALS
(2022)
Article
Chemistry, Multidisciplinary
G. Yasin, S. Ibraheem, S. Ali, M. Arif, S. Ibrahim, R. Iqbal, A. Kumar, M. Tabish, M. A. Mushtaq, A. Saad, H. Xu, W. Zhao
Summary: A facile tempted-defects assisted fractionation strategy was presented to synthesize N, S, and O tri-doped metal-free catalyst (DETDAP), which exhibits excellent bifunctional catalytic activity with low overpotential towards both the OER and HER. The tailored defects in tri-doped interlinking were found to enhance the bifunctional catalytic performance, providing a perceptive understanding of the synergetic principles of heteroatom-interlinking-tailoring nanostructures in water splitting.
MATERIALS TODAY CHEMISTRY
(2022)
Article
Chemistry, Physical
Guojun Li, Shiwen Du, Ziwu Han, Yumin Wang, Siyi Zhang, Yi Xiong, Hu Xu, Pengfei Fang
Summary: A well-designed interface plays a crucial role in improving charge transfer kinetics. In this study, a three-dimensional CoSe2/Cd0.8Zn0.2S photocatalyst with a Schottky junction was successfully synthesized using zeolitic imidazolate framework-67 (ZIF-67) as the precursor material. The photocatalytic H2 generation rate of 3.2%-CoSe2/Cd0.8Zn0.2S is 80 times higher than that of pristine Cd0.8Zn0.2S. Characterization techniques (XPS, TRPL, EPR, etc.) and DFT calculations reveal that the improved photocatalytic performance is attributed to the formation of a Schottky junction between CoSe2 and Cd0.8Zn0.2S. The well-designed interface facilitates electron transfer from Cd0.8Zn0.2S to CoSe2, while the Schottky barrier suppresses electron backflow, leading to efficient charge carrier separation. Additionally, the noble metal-free CoSe2 with a larger specific surface area acts as an electron acceptor and active site for efficient reduction of H+ to H2, contributing to the enhanced H2 generation performance.
APPLIED SURFACE SCIENCE
(2022)
Article
Materials Science, Multidisciplinary
Junqiu Zhang, Xingxing Dong, Shaogang Xu, Yipu Xia, Wingkin Ho, Hu Xu, Maohai Xie
Summary: In this study, platinum-phosphorus networks were obtained by P adsorption on Pt(111), enriching the diverse structures of metal-phosphorus networks and providing new insights into the formation mechanism of epitaxial P and its interaction with the noble metal substrate.
Article
Materials Science, Multidisciplinary
Chao He, Shaogang Xu, Changchun He, Xingxing Dong, Feini Yan, Xiangting Hu, Hu Xu
Summary: In this paper, the authors propose a classification of epitaxy methods for growing two-dimensional (2D) materials on metal substrates based on their formation energy, and find that only the third type with significant energy benefit can grow into large-scale 2D monolayers. They also propose a heterogeneous epitaxial strategy to achieve a transition in growth type by surface alloying, using the growth of blue phosphorene on Ag(111) as an example.
PHYSICAL REVIEW MATERIALS
(2022)
Article
Chemistry, Multidisciplinary
Guowei Liu, Shao-Gang Xu, Yaping Ma, Xiji Shao, Wenqi Xiong, Xuefeng Wu, Shuxuan Zhang, Chenwei Liao, Congrun Chen, Xixian Wang, Shengjun Yuan, Weifeng Zhang, Jiong Lu, Hu Xu, Kedong Wang, Xudong Xiao
Summary: In this study, a surface template strategy combined with surface-catalyzed decomposition of molecular As4 cluster was devised to synthesize superlattice of ultranarrow armchair arsenic nanochains. At low annealing temperature, zero-dimensional As4 nano clusters assembled into continuous films through intermolecular van der Waals and molecule-substrate interactions. At elevated temperature, molecular As4 nanoclusters decomposed on the surface, leading to the formation of periodic array of one-dimensional armchair arsenic nanochains on the Au(111) surface. These ultranarrow armchair arsenic nanochains have a small bandgap and can potentially advance low-dimensional physics and infrared optoelectronic nanodevices.
Article
Engineering, Environmental
Siyi Zhang, Shiwen Du, Yumin Wang, Ziwu Han, Xu Li, Guojun Li, Qing Hu, Hu Xu, Chunqing He, Pengfei Fang
Summary: Yolk-shelled CoS2 nanospheres were designed using the Kirkendall Effect and converted into defect-rich CdS/CdCO3-CoS2 photocatalysts through an in-situ growth method. The optimized CdS/CdCO3-CoS2 showed a significantly high hydrogen evolution rate and CO2 reduction rate, indicating excellent photocatalytic performance.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Chemistry, Physical
Siyi Zhang, Shiwen Du, Yumin Wang, Ziwu Han, Wenmei Ma, Hu Xu, Yuanchao Lei, Pengfei Fang
Summary: Hollow N-doped carbon nanoflower with highly dispersed MoC nanodot embedded forms a cocatalyst and CdS nanoparticles are grown to construct CdS-C/MoC hollow Z-type heterostructures for hydrogen production and CO2 reduction. The optimized heterojunction exhibits enhanced hydrogen evolution reaction rate and CO2 reduction generation rate, as well as high stability under visible light.
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Physical
Xiang Huang, Jiong Wang, Changming Zhao, Li-Yong Gan, Hu Xu
Summary: This paper proposes a PdTe2 bilayer as a promising electrocatalyst for the oxygen reduction reaction (ORR), based on extensive investigation of its electronic properties and atomic-level reaction kinetics. It is found that under electrochemical reducing conditions, the electron is directly transferred to the O-2 adsorbed on the PdTe2 bilayer, reducing the dissociation barrier of O-2 and promoting the ORR via a dissociative pathway. The electrochemical steps in this pathway have barriers less than 0.1 eV at the ORR limiting potential, indicating fast ORR kinetics at ambient conditions. It is considered a promising candidate for fuel cell applications due to its excellent energy efficiency and four-electron selectivity.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Materials Science, Multidisciplinary
Guang Liu, Zhongjia Chen, Peng Wu, Hu Xu
Summary: This study proposes a class of topological phonons and successfully realizes it in realistic materials, providing a new possibility for experimental observation of unconventional quasiparticles.
Article
Materials Science, Multidisciplinary
Guang Liu, Zhenqiao Huang, Zhongjia Chen, Yuanjun Jin, Changchun He, Hu Xu
Summary: This study investigates the unconventional topological phonons in crystalline solids and confirms the coexistence of charge-2 Dirac and Weyl phonons. It reveals that this particular system only emerges in chiral space groups and demonstrates the existence of two surface arcs connecting the charge-2 Dirac point and two Weyl points. Experimental verification using Na2Zn2O3 confirms the presence of surface states across the entire Brillouin zone.
Article
Materials Science, Multidisciplinary
Feini Yan, Shaogang Xu, Chao He, Changchun He, Changming Zhao, Hu Xu
Summary: In this study, the surface structures of Ge deposition onto the Al(111) surface were investigated using theoretical calculations and experimental data. The results indicate that the formation of germanene on Al(111) is energetically unfavorable, and two experimental phases were identified. This study clarifies the structural controversy of the Ge/Al(111) system.
