Article
Chemistry, Physical
Akari N. Sosa, Jose E. Santana, Alvaro Miranda, Luis A. A. Perez, Riccardo Rurali, Miguel Cruz-Irisson
Summary: This study investigates the chemical interactions between NO, O-2, and N-2 gas molecules and Cu-, Ag-, and Au-decorated germanene using density functional theory simulations. The results show that molecule-metal-germanene complexes have larger adsorption energies and enhanced sensing capabilities, making them promising candidates for gas sensors or scavengers. The study also suggests the stability of these complexes in ambient conditions and the potential application in sensing and scavenging nitrogen monoxide.
SURFACES AND INTERFACES
(2022)
Article
Chemistry, Physical
Brandom J. Cid, Jose E. Santana, Lucia G. Arellano, Alvaro Miranda, Sara E. Perez-Figueroa, Maria I. Iturrios, Luis A. Perez, Miguel Cruz-Irisson
Summary: In this study, density functional theory calculations were used to investigate the feasibility of X-decorated (X = Li, Na, K, Mg, Ca, Sc, Ti, and Pd) two-dimensional siligene (2D SiGe) for ammonia (NH3) sensing through variations of its work function. The results showed that NH3 molecule is physisorbed on pristine 2D SiGe. Moreover, Li, Na, K, Sc, Ti, Pd, and Ca atoms are chemisorbed on the 2D SiGe, while Mg is barely adsorbed. Similarly, NH3 tends to be adsorbed on the metal atoms of the decorated 2D SiGe with adsorption energies between 0.13 eV and 1.47 eV. The changes observed in the work functions of Na-, Mg-, Ca-, Sc-, and Pd-decorated 2D SiGe upon NH3 may allow its detection. Additionally, the results indicate that only the recovery times of 2D SiGe decorate with Na, K, Ca and Pd atoms could allow for their use as reusable sensors of NH3, while 2D SiGe decorated with Li, Mg, Sc, and Ti could be used to trap NH3. From the results of work functions and recovery times on metal decorated 2D SiGe, it is concluded that Pd, Ca, and Na-decorated 2D SiGe are the most suitable material for sensing NH3 molecules.
APPLIED SURFACE SCIENCE
(2023)
Article
Nanoscience & Nanotechnology
Maryam Ebadi, Adel Reisi-Vanani
Summary: The adsorption behavior of methanol and CO molecules on pristine GDY and Ca-GDY was studied, revealing optimal capture sites and orientations. Methanol and CO were found to be best captured at the center of 18-membered rings and around the Ca atom, respectively, with parallel and C-head orientations favored. Additionally, the adsorption ability of methanol on Ca-decorated GDY was significantly increased compared to pristine GDY.
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
(2021)
Article
Chemistry, Physical
Yujie Liu, Ming Ren, Bo Song, Ming Dong
Summary: In this study, metal oxides (CuO, Ag2O, In2O3) modified MoTe2 were investigated for their adsorption and detection properties for three typical industrial toxic gases (NH3, C2H2, NO). The study analyzed the reaction mechanism using first-principles density functional theory (DFT) and explored the practical application potential. The results showed that CuO and Ag2O modified MoTe2 significantly enhanced the adsorption performance, making them suitable for NH3, C2H2, and NO detection.
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Physical
Wei Chen, Jianyu Gong, Xin Bi, Xin Huang, Zhihong Yang, Yunhui Wang
Summary: The ability of metal-embedded CN nanosheets to capture carbon dioxide was evaluated using Density Functional Theory (DFT) and Grand Canonical Monte Carlo (GCMC) simulations. The study found that Ca-embedded CN nanosheets could evenly adsorb six CO2, with a capture amount of 57.52 wt% according to computational results. The average adsorption energy of CO2 ranged from -0.204 eV to -0.452 eV. Therefore, the Ca@CN monolayers are considered ideal materials for CO2 capture.
APPLIED SURFACE SCIENCE
(2023)
Article
Nanoscience & Nanotechnology
Yi Wang, Guang Wang, Mengya Huang, Zijiang Luo, Jihong Wang, Zhao Ding, Xiang Guo, Xuefei Liu
Summary: This study investigates the electrocatalytic properties of 2D MoSi2N4 and finds that Co@V-Si-MoSiN has the lowest overpotential in the oxygen evolution reaction. This discovery expands the applicability of 2D TM@V-Si-MoSiN in the field of catalysis.
Article
Materials Science, Multidisciplinary
Fengguo Fan, Jie Ren, Yan He, Xihao Chen
Summary: A new complex was designed in this study by decorating alkaline earth metal Mg ions on a new planar B2N monolayer, which improved the hydrogen storage performance. The study found that charge transfer and polarization effect were critical for the enhancement. The configurations of Mg-decorated B2N with multiple adsorbed H2 molecules were determined, and the highest gravimetric capacity reached 8.16 wt%, surpassing the target value set by the U.S. Department of Energy. The computational result suggests a promising prospect for alkali metal functionalized superlight planar B2N materials in reversible clean energy storage.
RESULTS IN PHYSICS
(2023)
Article
Chemistry, Physical
Hai Wang, Xingping Xu, Anne Neville, Yong Hua
Summary: In this work, a novel Cu decorated Fe3O4@CeOHCO3 nanocomposite was successfully prepared by a one-step hydrothermal method, exhibiting high specific capacitance and cycling stability when fabricated into an electrode. The assembled asymmetric supercapacitor device showed a high energy density and power density, with DFT calculations confirming the significant impact of Cu surface modification on the electronic structure and supercapacitive properties of CeOHCO3.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Chemistry, Analytical
Yang Chen, Lingmin Yu, Hongbo Du, Chonghao Hu, Nan Liu, Shuai Ma, Yu Jia, Xinhui Fan
Summary: TiO2 is proven to be a promising material for detecting various hazardous gases at high temperatures, and a strategy to synthesize flower-like TiO2 microspheres assembled by nanosheets has been reported. The selective adsorption of NH3 on TiO2 (001) indicates a stronger interaction in the NH3-TiO2 system, providing useful gas sensing materials for high-performance room temperature NH3 sensors.
SENSORS AND ACTUATORS B-CHEMICAL
(2021)
Article
Chemistry, Multidisciplinary
Jian-Wei Zhang, Rui-Ying Yu, Xi Li, Hai-Qun Xu, Jin-Hai Cui, Xin-Cheng Hu, Jie-Qiong Li
Summary: In this study, a versatile luminescent material CPM-5-Cl was synthesized and characterized. The CPM-5-Cl exhibited excellent thermal and water stability, unique solid-state fluorescence emission performance, and potential applications in blue light-emitting diodes, temperature sensing, and Fe3+ detection.
Article
Materials Science, Multidisciplinary
Lucia G. Arellano, Brandom J. Cid, Jose E. Santana, Francisco De Santiago, Alvaro Miranda, Alejandro Trejo, Fernando Salazar, Luis A. Perez, Miguel Cruz-Irisson
Summary: In this study, the adsorption of NH3 on two-dimensional silicon carbide monolayers decorated with different metals was investigated using first-principles calculations. The results reveal that Ag and Au-decorated monolayers exhibit the highest NH3 adsorption energies, making them promising candidates for NH3 capturing.
MATERIALS TODAY COMMUNICATIONS
(2023)
Article
Chemistry, Multidisciplinary
Wei Zhao, Kangpeng Jin, Liangwei Fu, Zhan Shi, Biao Xu
Summary: In this study, a solvothermal synthesis method assisted by a syringe-pump was used to produce Bi2S3-supported Pt single-atom materials. These materials showed high doping efficiency and enhanced Seebeck coefficient, resulting in a high power factor and minimum thermal conductivity. Additionally, they exhibited a record-high zT value at high temperatures, indicating their potential applications.
Article
Materials Science, Multidisciplinary
Yingang Gui, Xiaoyan Hu, Shiping Zhu, Xianping Chen
Summary: In this study, the SnS2 monolayer was modified using the most stable modified Ag, Au, and Co atoms based on density functional theory. The adsorption mechanism and gas sensitivity of NH3, Cl2, and C2H2 gas were analyzed. The results showed that the adsorption of these gas molecules was exothermic and spontaneous, and they chemically adsorbed NH3, Cl2, and C2H2 gases in the same manner.
MATERIALS TODAY COMMUNICATIONS
(2022)
Article
Chemistry, Physical
Azar Gharib, Ali Arab
Summary: The carboxyl mechanism of formic acid decomposition on graphene nanosheets decorated with single metal atoms was investigated using DFT computations. The thermodynamic results showed that gas-phase adsorption was more favorable than solution-phase adsorption on all metal-doped graphene surfaces, with Mn-doped graphene being the most suitable. CO adsorption was favored on Mn-doped graphene with the highest adsorption energy. Kinetic studies revealed that the rate-determining step of formic acid decomposition was C-H bond activation for both gas and solution phases, with Mn-doped graphene showing the lowest activation energy.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2023)
Article
Engineering, Chemical
Jonghun Lim, Jehun An, Hyungtae Cho, Junghwan Kim
Summary: Many countries discharge desalination wastewater into the ocean, causing pollution, ecosystem destruction, and economic losses. This study developed a process to capture and utilize NOx, SOx, and CO2 from desalination wastewater using NH3. The proposed process demonstrated high economic feasibility, achieving significant reductions in total annualized costs.
Article
Energy & Fuels
Israel Gonzalez, Jorge Pilo, Alejandro Trejo, Alvaro Miranda, Fernando Salazar, Rocio Nava, Miguel Cruz-Irisson
Summary: This study presents a density functional theory investigation on the effects of interstitial and substitutional sodium atoms on the properties of hydrogen-passivated porous silicon. The results demonstrate that substitutional sodium reduces the band gap, while interstitial sodium induces metallic properties. The diffusion analysis reveals that interstitial sodium atoms migrate from the silicon lattice to the pore surface, resulting in a decreased energy barrier for hydrogen-passivated porous silicon. The hydrogenated surface is found to be beneficial for sodium adsorption and diffusion.
INTERNATIONAL JOURNAL OF ENERGY RESEARCH
(2022)
Article
Chemistry, Physical
Alma L. Marcos-Viquez, A. Miranda, Miguel Cruz-Irisson, Luis A. Perez
Summary: This study presents a density-functional investigation of hydrogen storage in tin carbide monolayers decorated with alkali metal atoms. The results indicate that potassium exhibits the highest hydrogen-storage capacity among lithium, sodium, and potassium atoms. When certain coverage ratios of these atoms are achieved, the hydrogen-storage gravimetric capacities of the systems can surpass the recommended target set by the US Department of Energy.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Materials Science, Multidisciplinary
Alma L. Marcos-Viquez, Lucia G. Arellano, Alvaro Miranda, Miguel Cruz-Irisson, Luis A. Perez
Summary: In this study, the adsorption of O-2, N-2, and NO molecules on graphene-like germanium carbide monolayers decorated with transition metal atoms was investigated. The results showed that the transition metal adatoms enhanced the adsorption of these molecules, with Cu atoms having the highest impact. The metal decoration weakened the molecular bond.
JOURNAL OF MATERIALS SCIENCE
(2022)
Article
Chemistry, Physical
Brandom J. Cid, Jose E. Santana, Lucia G. Arellano, Alvaro Miranda, Sara E. Perez-Figueroa, Maria I. Iturrios, Luis A. Perez, Miguel Cruz-Irisson
Summary: In this study, density functional theory calculations were used to investigate the feasibility of X-decorated (X = Li, Na, K, Mg, Ca, Sc, Ti, and Pd) two-dimensional siligene (2D SiGe) for ammonia (NH3) sensing through variations of its work function. The results showed that NH3 molecule is physisorbed on pristine 2D SiGe. Moreover, Li, Na, K, Sc, Ti, Pd, and Ca atoms are chemisorbed on the 2D SiGe, while Mg is barely adsorbed. Similarly, NH3 tends to be adsorbed on the metal atoms of the decorated 2D SiGe with adsorption energies between 0.13 eV and 1.47 eV. The changes observed in the work functions of Na-, Mg-, Ca-, Sc-, and Pd-decorated 2D SiGe upon NH3 may allow its detection. Additionally, the results indicate that only the recovery times of 2D SiGe decorate with Na, K, Ca and Pd atoms could allow for their use as reusable sensors of NH3, while 2D SiGe decorated with Li, Mg, Sc, and Ti could be used to trap NH3. From the results of work functions and recovery times on metal decorated 2D SiGe, it is concluded that Pd, Ca, and Na-decorated 2D SiGe are the most suitable material for sensing NH3 molecules.
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Physical
Jose Eduardo Santana, Akari Narayama Sosa, Francisco De Santiago, Alvaro Miranda, Luis Antoni Perez, Alejandro Trejo, Fernando Salazar, Miguel Cruz-Irisson
Summary: This study investigates the effects of surface modifications on the adsorption of amphetamine using SiNWs. It shows that functionlized SiNWs have better adsorption abilities for amphetamine, with B being the most effective chemical species.
SURFACES AND INTERFACES
(2023)
Article
Chemistry, Physical
Jose E. Santana, Kevin J. Garcia, Francisco De Santiago, Alvaro Miranda, Sara E. Perez-Figueroa, Jose E. Gonzalez, Luis A. Perez, M. Cruz-Irisson
Summary: Ultrasensitive chemical sensors based on silicon nanowires are fast, non-invasive, compatible with current semiconductor technology, and biocompatible. This study investigates the interaction between single nucleobases and SiNWs decorated with Cu, Ag, and Au atoms, and demonstrates their potential use as nucleobase detectors or carriers. Numerical results show significant changes in the nanowire's band gap and adsorption energies for each nucleobase.
SURFACES AND INTERFACES
(2023)
Article
Physics, Multidisciplinary
R. Jimenez-Sanchez, P. Morales Vergara, F. Salazar, A. Miranda, A. Trejo, I. J. Hernandez-Hernandez, L. A. Perez, M. Cruz-Irisson
Summary: In this study, hydrogen-passivated germanium nanowires grown along the [111] crystallographic direction were investigated using density functional theory and the supercell technique. Surface hydrogen atoms were replaced by lithium atoms, and it was found that the nanowires exhibited semiconductor behavior, with the energy band gap decreasing as the number of lithium atoms per unit cell increased. Formation energy results showed that lithium atoms increased the stability of the Ge nanowires, while also indicating charge transfer from the lithium atoms to the surface Ge atoms. The open-circuit voltage values were almost independent of the concentration of lithium atoms, and the lithium storage capacity results suggested that the Ge nanowires could be promising candidates as anodic materials in the new generation of rechargeable batteries.
REVISTA MEXICANA DE FISICA
(2023)
Article
Energy & Fuels
Mario Gonzalez, Fernando Salazar, Alejandro Trejo, Alvaro Miranda, Rocio Nava, Luis Antonio Perez, Miguel Cruz-Irisson
Summary: The high chemical stability of silicon carbide (SiC) prevents unwanted side chemical reactions and enhances the cyclability performance of lithium-ion battery anodes. However, the high surface lithiation energy barrier and low electrical conductivity of SiC hinder its application. Surface modification of SiC through hydrogen incorporation is explored in this study. The results show that lithium (Li) adsorption on the surface of hydrogen-passivated SiC nanowires (H-SiCNWs) introduces new electronic states within the band gap, significantly improving their performance as anodic materials for Li-ion batteries.
JOURNAL OF ENERGY STORAGE
(2023)
Article
Chemistry, Physical
Ricardo Jimenez-Sanchez, Sara E. Perez-Figueroa, Alejandro Trejo-Banos, Alvaro Miranda, Fernando Salazar, Miguel Cruz-Irisson
Summary: This study investigates the effects of surface Li on the electronic properties of H passivated GaAs nanowires using Density Functional Theory. The results show high binding energies and band gaps, which would hinder the application of GaAs nanowires in Li-ion batteries.
SURFACES AND INTERFACES
(2023)
Article
Chemistry, Physical
R. Bermeo-Campos, K. Madrigal-Carrillo, S. E. Perez-Figueroa, M. Calvino, A. Trejo, F. Salazar, A. Miranda, M. Cruz-Irisson
Summary: In this study, the electronic and mechanical properties of 3C-SiC nanopores with different pore surfaces and passivation schemes were investigated using density functional theory and the supercell technique. It was found that pores with a higher concentration of carbon on the surface have a larger bandgap compared to those with silicon. The passivation only resulted in minor changes. The mechanical properties revealed that the Only C structures were the most brittle, and H + Cl passivation improved the bulk modulus for almost all the pores.
APPLIED SURFACE SCIENCE
(2023)
