Article
Nanoscience & Nanotechnology
Xi Chen, Jiaqiang Yang, Zhang Liu, Yanwei Wen, Rong Chen, Shiying Chang, Aimin Zhang, Chun Du, Bin Shan
Summary: Based on first-principles calculations and micro kinetic analysis, this study systematically investigates the reaction routes and origin of the activity of SmMn2O5 mullite for the selective catalytic oxidation of ammonia (NH3-SCO) under experimentally operating conditions. The study identifies the key influencing factors and contributions of different iconic intermediate species to the overall reaction process. It is found that Mn4+ serves as the primary active site for NH3 adsorption, while lattice oxygen participates in the dehydrogenation of NH3 on specific surfaces. Additionally, the study highlights the synergy effect of exposed Mn???Mn dimers and the most labile O2 atoms on a specific surface, leading to the highest activity and N2 selectivity at low temperatures. Furthermore, doping with La, Pr, and Nd is predicted to enhance the catalytic performance.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Chemistry, Physical
Caitlin A. Casey-Stevens, Hrolfur Asmundsson, Egill Skulason, Anna L. Garden
Summary: In this study, possible mechanisms from NO to NH4+, H3NOH+, and N2O formation on planar transition metal catalysts were explored using density functional theory. The onset potentials, scaling relations, and mechanisms for the formation of NH4+ and H3NOH+ were calculated, providing insights into the reaction mechanisms of electrocatalytic reduction. The formation of N2O was found to involve both Langmuir-Hinshelwood and Eley-Rideal mechanisms on different metals.
APPLIED SURFACE SCIENCE
(2021)
Article
Chemistry, Medicinal
Norma Flores-Holguin, Joaquin Ortega-Castro, Juan Frau, Daniel Glossman-Mitnik
Summary: The chemical reactivity and bioactivity properties of the Veraguamides A-G family of marine natural drugs were studied using an integrated molecular modeling protocol. This protocol accurately predicts the ability of peptides to behave as potential drugs by estimating CDFT-based reactivity descriptors and associated physical and chemical properties. The research also demonstrated the superior performance of the MN12SX density functional in predicting chemical and physical properties in the presence of water. Additionally, the bioactivity and ADMET parameters of the molecular systems were investigated.
Article
Chemistry, Physical
Jing-Jing Zhong, Shi-Ping Huang, Jia-Fang Gu, Yi Li, Kai-Ning Ding, Yong-Fan Zhang, Wei Lin, Wen-Kai Chen
Summary: Converting hydrogen into liquid ammonia is an efficient method for its storage, transport, and utilization. The study investigates the catalytic electro-oxidation of liquid ammonia on surfaces of transition metal dimer anchored in g-CN monolayer and finds that Rh and Ir atoms exhibit excellent performance for the hydrogen evolution reaction, suggesting their potential as efficient bifunctional catalysts.
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Physical
Ahmed O. Elnabawy, Jeffrey A. Herron, Sara Karraker, Manos Mavrikakis
Summary: This study investigates the trends and mechanisms of ammonia electro-oxidation on the (100) facet of eight fcc transition metals, revealing Pt(100) as reactive for N* and facilitating dimerization to N-2 at high potentials. Analysis of structure sensitivity on other metals is also conducted, with general principles proposed for catalyst design in this reaction.
JOURNAL OF CATALYSIS
(2021)
Article
Agronomy
Xiuguo Zou, Siyu Wang, Yan Qian, Fei Gong, Shixiu Zhang, Jiangxue Hu, Wenchao Liu, Yuanyuan Song, Shikai Zhang, Jiawei Meng, Xinfa Qiu
Summary: This study improves the efficiency of broiler breeding through simulation of ammonia concentration distribution and structural modification.
Review
Chemistry, Physical
Alhadji Malloum, Kayode A. Adegoke, Joshua O. Ighalo, Jeanet Conradie, Chinemerem R. Ohoro, James F. Amaku, Kabir O. Oyedotun, Nobanathi W. Maxakato, Kovo G. Akpomie, Emmanuel S. Okeke, Chijioke Olisah
Summary: Computation methods play a crucial role in wastewater treatment by rapidly identifying, understanding, and predicting the adsorption capacity of materials. Density functional theory is widely used due to its affordability, while molecular dynamics, Monte Carlo simulations, and machine learning-based approaches show potential in this field.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
Andrea Daru, Carlos Martin-Fernandez, Jeremy N. Harvey
Summary: This article presents a mechanistic investigation of the iron-catalyzed Kumada reaction involving clusters as active species. It suggests that 11- and 13-coordinated clusters are fundamental for initiating the reaction, and proposes a classic initiation step.
Article
Chemistry, Applied
Spencer W. Wallace, Ian T. McCrum, Michael J. Janik
Summary: The catalytic electrochemical oxidation of ammonia on Pt(100) facet is structurally sensitive, with faster nitrogen gas formation due to the stability of NH2* intermediate and the formation of N2H4* from NH2* dimerization at high coverage. Density functional theory calculations can help understand the elementary reaction thermodynamics and kinetics of ammonia oxidation on Pt(100).
Article
Engineering, Chemical
Yongjie Liu, Fupeng He, Qingqing Hu, Qingyun Huang, Xuyang Liu, Zhixiong You, Guibao Qiu, Xuewei Lv
Summary: Vanadium nitride (VN) is widely used due to its excellent properties, this study investigated the mechanism of V2O3 reduction and nitridation to form VN in an ammonia atmosphere. Increasing reaction temperature was found to enhance nitrogen content in the product, DFT study showed the adsorption process of NH3 on V2O3 surface.
ADVANCED POWDER TECHNOLOGY
(2022)
Article
Green & Sustainable Science & Technology
Mohammad Rezaee, Sied Ziaedin Shafaei, Hadi Abdollahi, Sima Mohammadnejad, Amir Mabudi
Summary: This study investigates the role of glycine in gold dissolution with thiosulfate through experimental and density functional theory approaches. Three different leaching systems were compared and the results showed that the GL-TS-Cu2+ system had lower gold dissolution content compared to AM-TS-Cu2+ system. GL substitution resulted in higher dissolution in the first hour and lower chemical dose. The concurrent utilization of AM and GL disrupted the dissolution process due to negative interactional effects between AM and GL molecules.
JOURNAL OF SUSTAINABLE METALLURGY
(2023)
Article
Chemistry, Physical
Guruprasad A. Bhinge, Atul D. Teli, Nilesh N. Kengar, Siddhi S. Dakave, A. K. Bhosale, S. C. Yadav, Chidanand M. Kanamadi
Summary: This study focuses on the use of noble metals as electrocatalysts and aims to find a low-cost alternative material. The electrocatalytic activity of M-Fe2O4 for hydrogen and oxygen evolution reactions is theoretically studied. It is found that M-Fe2O4 exhibits promising electrocatalytic performance.
SURFACES AND INTERFACES
(2023)
Article
Materials Science, Multidisciplinary
Sama Selseleh Zakeri, Morteza Rouhani, Zohreh Mirjafary
Summary: In this study, the application of BN, BP, AlN, and AlP edge-doped graphene nanoflakes as sensors for H2 molecule sensing was investigated using the DFT approach. The results showed that AlP-doped graphene exhibited excellent performance as a sensor for H2 molecules at room temperature.
DIAMOND AND RELATED MATERIALS
(2022)
Article
Chemistry, Inorganic & Nuclear
Tao Chen, Huanhuan Dong, Tong Liu, Li Zhou, Dengjiang Fu, Beibei Pang, Jie Lian, Tao Ding, Wei Zhang, Rong He, Wenkun Zhu
Summary: In this study, a directional half-wave rectified alternating current electrochemical method was used to confine oxygen-rich uranium precursors over ultrathin 2D GO nanosheets, preparing uranium catalysts. The as-prepared uranium catalysts exhibited a considerable Faradaic efficiency of 12.7% for NH3 and an NH3 yield rate of 18.7 μgh(-1) mg(-1) for N-2 electroreduction. Operando XAS and isotope-labeling FTIR further revealed the preferred nitrogen adsorption reaction intermediate N-(2O(ax)-1 U-4O(eq)) and confirmed the key *N2Hy intermediate species derived from the fed N-2 gas. Theoretical simulations demonstrated that the U-O atomic interface originated from U 5f-O 2p orbital hybridization can accumulate partial charge from GO, facilitating N Ndissociation and reducing the thermodynamic energy barrier of the first hydrogenation step.
INORGANIC CHEMISTRY
(2023)
Article
Engineering, Chemical
Jieyi Yang, Zhiling Huang, Yue Meng, Zheming Ni, Bo Xie, Shengjie Xia
Summary: Fe-doped MoO2 catalyst (Fe-MoO2) is synthesized for photocatalytic nitrogen reduction (pNRR) to improve the adsorption and activation ability of nitrogen molecules. The activity of Fe-MoO2 for pNRR is 2.5 times higher than pristine MoO2, and the activity decreases by only 10% after three cycles.
SEPARATION AND PURIFICATION TECHNOLOGY
(2023)
Article
Chemistry, Multidisciplinary
Maryam Sabbaghan, Hossein Charkhan, Masoumeh Ghalkhani, Javad Beheshtian
RESEARCH ON CHEMICAL INTERMEDIATES
(2019)
Article
Engineering, Electrical & Electronic
M. Goudarzi, S. S. Parhizgar, J. Beheshtian
OPTO-ELECTRONICS REVIEW
(2019)
Article
Chemistry, Multidisciplinary
Mehran Amiri, Javad Beheshtian, Farzaneh Shayeganfar, Mahdi Faghihnasiri, Rouzbeh Shahsavari, Ali Ramazani
Article
Materials Science, Multidisciplinary
Z. Hasanzadeh Tazeh Gheshlagh, Javad Beheshtian, Sakineh Mansouri
MATERIALS RESEARCH EXPRESS
(2019)
Article
Physics, Condensed Matter
S. Shabnam Daryabari, Javad Beheshtian, Sakineh Mansouri
SUPERLATTICES AND MICROSTRUCTURES
(2020)
Article
Biochemical Research Methods
Ali Ahmadi Peyghan, Javad Beheshtian
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2020)
Article
Chemistry, Physical
Chenjiao Ge, Mingli Li, Mingxuan Li, Ali Ahmadi Peyghan
JOURNAL OF MOLECULAR LIQUIDS
(2020)
Article
Materials Science, Multidisciplinary
Ali Ahmadi Peyghan, Javad Beheshtian
Article
Metallurgy & Metallurgical Engineering
Sara Sadat Parhizgar, Shabnam Taheriniya, Javad Beheshtian
Summary: The study investigates the structural, electronic, and magnetic properties of porous alumina using theoretical results and experimental measurements. It is found that porous alumina has a lower band gap compared to nonporous alumina, and DFT simulation confirms the existence of ferromagnetic properties in porous samples.
TRANSACTIONS OF THE INDIAN INSTITUTE OF METALS
(2021)
Article
Chemistry, Physical
Hoda Mousavi Berenjaghi, Sakineh Mansouri, Javad Beheshtian
Summary: The study revealed that AlNNC is a more promising anode material for PIB compared to BNNC due to its higher voltage, ion mobility, and diffusion coefficient. Using diethyl ether as a solvent, the cell voltage is decreased by about 0.03 and 0.15 V in the case of BNNC and AlNNC, respectively.
APPLIED SURFACE SCIENCE
(2021)
Article
Physics, Multidisciplinary
F. Tizroespeli, Sara Sadat Parhizgar, J. Beheshtian, A. Boochani
Summary: The effects of doping Fe on the boron nitride (BN) sheet have been studied, revealing metallic behavior for Fe-N/BN and half-metallic behavior for Fe-B/BN and Fe-BN/BN. Fe/BN is considered a good candidate for spintronic applications, while Fe-N/BN monolayer serves as a good infrared reflector and mirror.
INDIAN JOURNAL OF PHYSICS
(2021)
Article
Chemistry, Multidisciplinary
Mahdi Faghihnasiri, S. Hannan Mousavi, Farzaneh Shayeganfar, Aidin Ahmadi, Javad Beheshtian
Article
Chemistry, Physical
Mahdi Faghihnasiri, Javad Beheshtian, Farzaneh Shayeganfar, Rouzbeh Shahsavari
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2020)