Atomic Mechanisms Research Articles

NH3 Electrosynthesis from N2 Molecules: Progresses, Challenges, and Future Perspectives.

Green ammonia (NH3), made by using renewable electricity to split nearly limitless nitrogen (N2) molecules, is a vital platform molecule and an ideal fuel to drive the sustainable development of human society without carbon dioxide emission. The NH3 electrosynthesis field currently faces the dilemma of low yield rate and efficiency; however, decoupling the overlapping issues of this area and providing guidelines for its development directions are not trivial because it involves complex reaction process and multidisciplinary entries (for example, electrochemistry, catalysis, interfaces, processes, etc.). In this Perspective, we introduce a classification scheme for NH3 electrosynthesis based on the reaction process, namely, direct (N2 reduction reaction) and indirect electrosynthesis (Li-mediated/plasma-enabled NH3 electrosynthesis). This categorization allows us to finely decouple the complicated reaction pathways and identify the specific rate-determining steps/bottleneck issues for each synthesis approach such as N2 activation, H2 evolution side reaction, solid-electrolyte interphase engineering, plasma process, etc. We then present a detailed overview of the latest progresses on solving these core issues in terms of the whole electrochemical system covering the electrocatalysts, electrodes, electrolytes, electrolyzers, etc. Finally, we discuss the research focuses and the promising strategies for the development of NH3 electrosynthesis in the future with a multiscale perspective of atomistic mechanisms, nanoscale electrocatalysts, microscale electrodes/interfaces, and macroscale electrolyzers/processes. It is expected that this Perspective will provide the readers with an in-depth understanding of the bottleneck issues and insightful guidance on designing the efficient NH3 electrosynthesis systems.

Influence of Electrode Potential on Oxygen Mobility Probed by Polarized Isotopic Exchange in Solid Oxide Electrolyser Cells: Insights for Electro‐Assisted Oxidation Reactions

AbstractOxygen mobility was studied by oxygen isotopic exchange on three electrodes used in Solid Oxide Electrolyser Cells under polarization (La0.8Sr0.2MnO3 (LSM), La0.6Sr0.4Co0.2Fe0.8O3‐δ (LSCF) and La2NiO4+δ (LNO)). The rate of the surface and the bulk mechanisms for oxygen mobility is depending on the type of conductivity (electronic conduction or mixed ionic and electronic conductivity). It is shown that a one oxygen atom exchange is dominant for the surface path whereas a two oxygen atoms mechanism dominates for the bulk path. The rate constant for the bulk path is much higher than the one for the surface path by two orders of magnitude. Additionally, polarized oxygen isotopic exchange revealed that electrode overvoltage increases significantly the rate constant for the surface path, whereas its impact on the bulk path is negligible.

Efficiency of membrane fusion inhibitors on different hemagglutinin subtypes: insight from a molecular dynamics simulation perspective

The challenge in vaccine development, along with drug resistance issues, has encouraged the search for new anti-influenza drugs targeting different viral proteins. Hemagglutinin (HA) glycoprotein, crucial in the viral replication cycle, has emerged as a promising therapeutic target. CBS1117 and JNJ4796 were reported to exhibit similar potencies against infectious group 1 influenza, which included H1 and H5 HAs; however, their potencies were significantly reduced against group 2 HA. This study aims to explore the molecular binding mechanisms and group specificity of these fusion inhibitors against both group 1 (H5) and group 2 (H3) HA influenza viruses using molecular dynamics simulations. CBS1117 and JNJ4796 exhibit stronger interactions with key residues within the H5 HA binding pocket compared to H3-ligand complexes. Hydrogen bonding and hydrophobic interactions involving residues, such as H381, Q401, T3251 (H5-CBS1117), T3181 (H5-JNJ4796), W212, I452, V482, and V522 predominantly contribute to stabilizing H5-ligand systems. In contrast, these interactions are notably weakened in H3-inhibitor complexes. Predicted protein-ligand binding free energies align with experimental data, indicating CBS1117 and JNJ4796's preference for heterosubtypic group 1 HA binding. Understanding the detailed atomistic mechanisms behind the varying potencies of these inhibitors against the two HA groups can significantly contribute to the development and optimization of effective HA fusion inhibitors. To accomplish this, the knowledge of the transition of HA from its pre- to post-fusion states, the molecular size of ligands, and their potential binding regions, could be carefully considered. Communicated by Ramaswamy H. Sarma

Study on atomization characteristics of a kerosene jet in a supersonic crossflow

The combustion performance of a scramjet engine is based on a two-phase mixing process of its fuel. To elucidate the mechanism of jet atomization in supersonic airflows, a numerical simulation of liquid jet atomization in a supersonic crossflow is carried out. The Euler method is used to calculate the gas phase, while the Lagrangian particle tracking method is used to calculate the liquid phase. The Reitz wave model is used to simulate the first breakup of the liquid jet, and the Kelvin-Helmholtz/Rayleigh-Taylor hybrid breakup model is used to simulate the second breakup of the droplets. The influence of the liquid/gas momentum flux ratio and the diameter of the jet on the atomization characteristics is discussed. The results show that the penetration depth increases with increasing nozzle diameter and liquid/gas momentum flux ratio. A jet with a larger liquid/gas momentum flux ratio breaks faster, and its Sauter mean diameter is smaller. The Sauter mean diameter of a droplet decreases with decreasing nozzle diameter. At 30 mm downstream of the nozzle, all jets are basically atomized, and the SMD of the jet is around 10 μm. The nozzle diameter has a greater influence on the jet penetration depth than does the liquid/gas momentum flux ratio.

Dynamic Response Mechanism of Ethanol Atomization–Combustion Instability under a Contrary Equivalence Ratio Adjusting Trend

This study experimentally explored the effects of equivalence ratio settings on ethanol fuel combustion oscillations with a laboratory-scale combustor. A contrary flame equivalence ratio adjusting trend was selected to investigate the dynamic characteristics of an ethanol atomization burner. Research findings denote that optimizing the equivalence ratio settings can prevent the occurrence of combustion instability in ethanol burners. In the combustion chamber, the sound pressure amplitude increased from 138 Pa to 171 Pa and eventually dropped to 38 Pa, as the equivalence ratio increased from 0.45 to 0.90. However, the sound pressure amplitude increased from 35 Pa to 199 Pa and eventually dropped to 162 Pa, as the equivalence ratio decreased from 0.90 to 0.45. The oscillation frequency of the ethanol atomization burner presents a migration characteristic; this is mainly due to thermal effects associated with changes in the equivalence ratio that increase/decrease the speed of sound in burnt gases, leading to increased/decreased oscillation frequencies. The trend of the change in flame heat release rate is basically like that of sound pressure, but the time-series signal of the flame heat release rate is different from that of sound pressure. It can be concluded that the reversible change in equivalence ratio will bring significant changes to the amplitude of combustion oscillations. At the same time, the macroscopic morphology of the flame will also undergo significant changes. The flame front length decreased from 25 cm to 18 cm, and the flame frontal angle increased from 23 to 42 degrees when the equivalence ratio increased. A strange phenomenon has been observed, which is that there is also sound pressure fluctuation inside the atomized air pipeline, and it presents a special square waveform. This study explored the equivalence ratio adjusting trends on ethanol combustion instability, which will provide the theoretical basis for the design of ethanol atomization burners.

Microstructural evolution and multi-mechanism strengthening model of nanocrystalline Al-Mg alloys

To unravel the determinants contributing to the remarkable strength observed in nanocrystalline binary alloys, we employed a high-pressure torsion method to fabricate Al-Mg alloys with varying Mg concentrations. Mechanical property analysis indicates that, with the increasing Mg content, both the hardness and yield strength exhibit an ascending trend. Notably, the nanocrystalline Al-8Mg alloy boasted an impressive hardness and yield strength of 295 HV and 889 MPa, respectively. Comprehensive characterizations of solute distribution and microstructural evolution were conducted using X-ray diffraction, electron back-scatter diffraction, transmission electron microscopy, and atom probe tomography. We clarified the distribution mechanism of Mg atoms at grain boundaries, developed a method for the precise assessment of inhomogeneous solute distribution, and proposed a multi-mechanism strengthening model, incorporating the inhomogeneous solute distribution strengthening mechanism. The calculated results aligned well with the experimental data.

New insights into the mechanism of ultrasonic atomization for the production of metal powders in additive manufacturing

Ultrasonic atomization is one of the promising technologies for producing metal powders for additive manufacturing, where precise control of particle size and morphology is essential. In this study, we coupled an ultrasonic transducer with a carbon fiber plate and atomized liquid droplets and films under different vibration amplitudes. Water, glycerol, and pure aluminum melt were used to study the atomization mechanism and the resulting droplet/powder characteristics, respectively. High-speed optical and ultrafast synchrotron X-ray imaging were used to study in situ the ultrasonic atomization dynamics, including pulsation and clustering of cavities inside the liquid layer/films, development of capillary waves, and formation of liquid droplets. For the first time, we observed and captured the occurrence of cavitation during the atomization of resting drops, films and impact droplets. The inertial cavitation events interfered with the capillary waves across the interphase boundary, puncturing and breaking the boundary to produce atomized mist. The in situ observation revealed the intricate dynamics of ultrasonic atomization and underscored the pivotal role of cavitation events throughout the entire atomization process. We also conducted experiments on ultrasonic atomization of liquid aluminum, producing particles of perfectly spherical shape. The particle size tended to decrease with reduced vibration amplitude Our work has demonstrated the important processing strategies on how to tailor the particle size while ensuring consistent particle shape and morphology, which is the key processing capability for producing high quality powders for additive manufacturing applications.

Study on the atomic removal behavior and damage formation mechanism of nano cutting copper–nickel alloy with diamond tool

The effects of tool rake angle and cutting depth on cutting temperature, cutting force, friction coefficient of rake tool face, atomic accumulation of chip flow and removal, surface quality, sub-surface damage layer thickness, atomic stress, and dislocation evolution were studied by molecular dynamics simulations. The results showed that the cutting temperature was concentrated on the chip, and the chip was easy to flow out with the increase of the tool rake angle, which weakens the extrusion and shearing action of the workpiece, resulting in the gradual reduction of tangential force. The tool rake angle of 10° is beneficial to improve the surface/subsurface quality of the workpiece. The minimum root-mean-square roughness obtained was 0.73 Å. The atomic stress of the workpiece was mainly concentrated around the area of interaction with the tool, and the atoms on the finished surface underwent elastic recovery, so the atomic stress was not significant. The 1/6<112> (Shockley) dislocation density had always been in the leading position, and 1/6<112> (Shockley) dislocation was continuously synthesized and decomposed during the nano-cutting process. With the increase of cutting depth, the number of atoms removed increases rapidly, and the width of chip side flow increases, but the symmetry is weakened. The contour line map even shows deep wave valleys caused by the absence of atoms, which increases the surface roughness. Moreover, the area and depth of the atomic stress distribution in the subsurface layer increase, and the number of amorphous atoms and dislocation density increase.

Cation-Induced Interfacial Hydrophobic Microenvironment Promotes the C-C Coupling in Electrochemical CO2 Reduction.

The electrochemical carbon dioxide reduction reaction (CO2RR) toward C2 products is a promising way for the clean energy economy. Modulating the structure of the electric double layer (EDL), especially the interfacial water and cation type, is a useful strategy to promote C-C coupling, but atomic understanding lags far behind the experimental observations. Herein, we investigate the combined effect of interfacial water and alkali metal cations on the C-C coupling at the Cu(100) electrode/electrolyte interface using ab initio molecular dynamics (AIMD) simulations with a constrained MD and slow-growth approach. We observe a linear correlation between the water-adsorbate stabilization effect, which manifests as hydrogen bonds, and the corresponding alleviation in the C-C coupling free energy. The role of a larger cation, compared to a smaller cation (e.g., K+ vs Li+), lies in its ability to approach the interface through desolvation and coordinates with the *CO+*CO moiety, partially substituting the hydrogen-bonding stabilizing effect of interfacial water. Although this only results in a marginal reduction of the energy barrier for C-C coupling, it creates a local hydrophobic environment with a scarcity of hydrogen bonds owing to its great ionic radius, impeding the hydrogen of surrounding interfacial water to approach the oxygen of the adsorbed *CO. This skillfully circumvents the further hydrogenation of *CO toward the C1 pathway, serving as the predominant factor through which a larger cation facilitates C-C coupling. This study unveils a comprehensive atomic mechanism of the cation-water-adsorbate interactions that can facilitate the further optimization of the electrolyte and EDL for efficient C-C coupling in CO2RR.

Synergy of Dendrites-Impeded Atomic Clusters Dissociation and Side Reactions Suppressed Inert Interface Protection for Ultrastable Zn Anode.

The sluggish ions-transfer and inhomogeneous ions-nucleation induce the formation of randomly oriented dendrites on Zn anode, while the chemical instability at anode-electrolyte interface triggers detrimental side reactions. Herein, this report in situ designs a multifunctional hybrid interphase of Bi/Bi2O3, for the first time resulting in a novel synergistic regulation mechanism involving: (i) chemically inert interface protection mechanism suppresses side reactions; and more fantastically, (ii) innovative thermodynamically favorable Zn atomic clusters dissociation mechanism impedes dendrites formation. Assisted by collaborative modulation behavior, the Zn@Bi/Bi2O3 symmetry cell delivers an ultrahigh cumulative plating capacity of 1.88 Ah cm-2 at 5mA cm-2 and ultralong lifetimes of 300h even at high current density and depth of discharge (10mA cm-2, DODZn: 60%). Furthermore, under a low electrolyte-to-capacity ratio (E/C: 45µL mAh-1) and negative-to-positive capacity ratio (N/P: 6.3), Zn@Bi/Bi2O3||MnO2 full-cell exhibits a superior capacity retention of 86.7% after 500 cycles at 1 A g-1, which outperforms most existing interphases. The scaled-up Zn@Bi/Bi2O3||MnO2 battery module (6V, 1 Ah), combined with the photovoltaic panel, presents excellent renewable-energy storage ability and long output lifetime (12h). This work provides a fantastic synergistic mechanism to achieve the ultrastable Zn anode and can be greatly promised to apply it into other metal-based batteries.

Nonlinear study of indolamines: A hidden property that might have possible implications in neurodegeneration

Indolamines (e.g., serotonin and melatonin) are tryptophan-derived class of neurotransmitters and neuromodulators that play crucial roles in mood regulation, sleep-wake cycles, and gastrointestinal functions. These biogenic amines exert their effects by binding to specific receptors in the central nervous system, influencing neuronal activity and signalling cascades. Indolamines are vital in maintaining homeostasis, and imbalances in their levels have been implicated in various neurological and psychiatric disorders. Hence, in the present study, we have investigated the nonlinear properties of indolamines under a continuous wave (CW) and pulsed laser excitation using the closed-aperture (CA) Z-scan technique. The CA Z-scan is a cost-effective and sensitive analytical tool for investigating nonlinear properties. It is observed that indolamines show negative refractive and positive absorptive nonlinearity under in vitro physiological conditions. The origin of nonlinearity is ascribed to the thermo-optical effect governed by the saturated atomic absorption and molecular orientation mechanisms under CW and pulsed laser excitation, respectively. The strength of nonlinearity is found to vary linearly with the concentration of indolamines. Overall, serotonin possesses stronger nonlinearity than melatonin. The maximum nonlinearity (refractive index (n2) & absorption coefficient (β)) for melatonin under CW and pulsed laser excitations are (-1.266 × 10−12 m2W−1 and -1.883 × 10−17 m2W−1) & (8.046 × 10−8 mW−1 and 1.516 × 10−13 mW−1), respectively. Meanwhile, the maximum n2 and β under pulsed laser excitation for serotonin are obtained as -3.195 × 10−17 m2W−1 and 6.149 × 10−12 mW−1, respectively. The outcome of the results may be utilized in understanding processes mediated by indolamines and designing therapeutic interventions.

Unraveling the atomic mechanisms underlying glyphosate insensitivity in EPSPS: implications of distal mutations

5-enolpyruvyl shikimate-3-phosphate synthase (EPSPS), as an indispensable enzyme in the shikimate pathway, is the specific target of grasser killer glyphosate (GPJ). GPJ is a competitive inhibitor of phosphoenolpyruvate (PEP), which is the natural substrate of EPSPS. A novel Ls-EPSPS gene variant discovered from Liliaceae, named ELs-EPSPS, includes five distal mutations, E112V, D142N, T351S, D425G, and R496G, endowing high GPJ insensitivity. However, the implicit molecular mechanism of the enhanced tolerance/insensitivity of GPJ in ELs-EPSPS is not fully understood. Herein, we try to interpret the hidden molecular mechanism using computational methods. Computational results reveal the enhanced flexibility of apo EPSPS upon mutations. The enhanced affinity of the initial binding substrate shikimate-3-phosphate (S3P), and the higher probability of second ligands PEP/GPJ entering the pocket are observed in the ELs-EPSPS-S3P system. Docking and MD results further confirmed the decreased GPJ-induced EPSPS inhibition upon mutations. And, the alterations of K98 and R179 side-chain orientations upon mutations are detrimental to GPJ binding at the active site. Additionally, the oscillation of side chain K98, in charge of PEP location, improves the proximity effect for substrates in the dual-substrate systems upon mutations. Our results clarify that the enhanced GPJ tolerance of EPSPS is achieved from decreased competitive inhibition of GPJ at the atomic perspective, and this finding further contributes to the cultivation of EPSPS genes with higher GPJ tolerance/insensitivity and a mighty renovation for developing glyphosate-resistant crops. Communicated by Ramaswamy H. Sarma

Atomic Ordering Engineering of Precious Metal Alloys in Liquid Phase Synthesis.

Atomic ordering of noble metal alloys is an effective strategy for improving catalytic performance, yet the low-temperature synthesis of ordered alloys still faces significant challenges. The low-temperature liquid phase method has enormous potential for the synthesis of alloys; however, the atomic ordering mechanism of this process has not been thoroughly studied. Herein, we investigate the mechanism of the influence of metal precursors, reducing agents, solvents, and mixing modes of reactant regulating strategies on precious metal alloy ordering using this method. These regulating strategies are designed to change the coordination structure of metal complexes, affect the reduction potential of metals, and thus change the reduction order of metals and their arrangement in the alloy products. Notably, the reduction potential differences between metal complexes can be used to predict the ordering of the synthetic products (Pd-Cu, Pd-Cd, Pd-Sn, Pd-Pb, and Pt-Sn). This work provides an excellent platform for investigating atomic arrangement engineering.

Handling Nanoparticle Content in Nanocomposite Thin Films Deposited by Misty Plasma Processes through Controlled Flash Boiling Atomization.

Misty plasma processes based on colloidal solutions sprayed into low-pressure plasmas have recently shown great potential for multifunctional thin film deposition. In such processes, nanoparticle accumulation in ring-shaped structures remains the main obstacle to the synthesis of high-quality coatings containing abundant, small-scale, and evenly dispersed nanoparticles. These local buildups appear after a colloidal droplet evaporates from a substrate. Accordingly, controlling the droplets' size in the spray is of key importance to ensure a uniform nanoparticle content in the plasma-deposited nanocomposite film. In this work, it is shown that the use of more volatile solvents produces finer droplets on the substrate, thereby improving nanoparticle dispersion in the matrix. A one-dimensional evaporation model is further developed and used to show that, contrary to what one might expect, this result cannot be attributed to faster evaporation during droplet transport in the low-pressure plasma. Instead, a so-called "flash" boiling atomization mechanism is discussed to support the experimental findings.

From head to tail—atomistic mechanism of long-range coupling from the cytosolic sensor domain to the selectivity filter in TREK K2P channels

From head to tail—atomistic mechanism of long-range coupling from the cytosolic sensor domain to the selectivity filter in TREK K2P channels

Review of atomization characteristics of liquid jets in crossflow

The atomization process of liquid fuels is vital in scramjet engines. The level of atomization directly impacts the subsequent evaporation, mixing, and combustion processes. Therefore, understanding the atomization mechanism of liquid jets in crossflow is necessary to promote the mixing process of scramjet engines and improve the combustion efficiency. This article overviews the atomization process of liquid jets in transverse airflow based on the breakup mechanism, atomization characteristics, and factors affecting atomization. The deformation and fragmentation of droplets are influenced primarily by the Weber number and have little correlation with the Reynolds number. There are similarities in the properties between the primary fragmentation of liquid jets and the breakup of liquid droplets in crossflow. The primary breakup of liquid jets in crossflow is characterized primarily by continuous jet column breakup. The Rayleigh–Taylor instability causes columnar breakup, while the Kelvin–Helmholtz instability causes surface breakup in the jet. The size distribution of droplets follows C-, I-, or S-shaped distributions, while the velocity distribution of droplets follows an inverse C-shape. Finally, the shortcomings of current research are pointed out, namely, the lack of research on the jet breakup mechanism in crossflow under actual scramjet engine configurations and inflow conditions. In the future, it can be combined with artificial intelligence to reveal the jet breakup mechanism under actual working conditions and establish a wide range of theoretical prediction models.

Melting-free integrated photonic memory with layered polymorphs

Abstract Chalcogenide-based nonvolatile phase change materials (PCMs) have a long history of usage, from bulk disk memory to all-optic neuromorphic computing circuits. Being able to perform uniform phase transitions over a subwavelength scale makes PCMs particularly suitable for photonic applications. For switching between nonvolatile states, the conventional chalcogenide phase change materials are brought to a melting temperature to break the covalent bonds. The cooling rate determines the final state. Reversible polymorphic layered materials provide an alternative atomic transition mechanism for low-energy electronic (small domain size) and photonic nonvolatile memories (which require a large effective tuning area). The small energy barrier of breaking van der Waals force facilitates low energy, fast-reset, and melting-free phase transitions, which reduces the chance of element segregation-associated device failure. The search for such material families starts with polymorphic In2Se3, which has two layered structures that are topologically similar and stable at room temperature. In this perspective, we first review the history of different memory schemes, compare the thermal dynamics of phase transitions in amorphous-crystalline and In2Se3, detail the device implementations for all-optical memory, and discuss the challenges and opportunities associated with polymorphic memory.

Atomic-level mechanisms of short-circuit diffusion in materials

Abstract This paper reviews the recent progress in understanding the atomic mechanisms of short-circuit diffusion along materials interfaces, such as grain and interphase boundaries, as well as lattice and interfacial dislocations/disconnections. Recent atomistic computer simulations have shown that short-circuit diffusion is dominated by collective atomic rearrangements in the form of strings and rings of mobile atoms. The process is dynamically heterogeneous in space and time and has many features in common with atomic dynamics in supercooled glass-forming liquids. We discuss examples of grain boundary, interphase boundary, and dislocation diffusion in metals and alloys, including the solute effect on the diffusion rates and mechanisms. Interphase boundaries are exemplified by Al–Si interfaces with diverse orientation relationships and atomic structures. The hierarchy of short-circuit diffusion paths in materials is reviewed by comparing the rates of grain boundary, interphase boundary, and dislocation diffusion. Future directions in the field of short-circuit diffusion in defect core regions are discussed.

DiffDec: Structure-Aware Scaffold Decoration with an End-to-End Diffusion Model.

In molecular optimization, one popular way is R-group decoration on molecular scaffolds, and many efforts have been made to generate R-groups based on deep generative models. However, these methods mostly use information on known binding ligands, without fully utilizing target structure information. In this study, we proposed a new method, DiffDec, to involve 3D pocket constraints by a modified diffusion technique for optimizing molecules through molecular scaffold decoration. For end-to-end generation of R-groups with different sizes, we designed a novel fake atom mechanism. DiffDec was shown to be able to generate structure-aware R-groups with realistic geometric substructures by the analysis of bond angles and dihedral angles and simultaneously generate multiple R-groups for one scaffold on different growth anchors. The growth anchors could be provided by users or automatically determined by our model. DiffDec achieved R-group recovery rates of 69.67% and 45.34% in the single and multiple R-group decoration tasks, respectively, and these values were significantly higher than competing methods (37.33% and 26.85%). According to the molecular docking study, our decorated molecules obtained a better average binding affinity than baseline methods. The docking pose analysis revealed that DiffDec could decorate scaffolds with R-groups that exhibited improved binding affinities and more favorable interactions with the pocket. These results demonstrated the potential and applicability of DiffDec in real-world scaffold decoration for molecular optimization.

Resistive Memory Devices at the Thinnest Limit: Progress and Challenges.

The Si-based integrated circuits industry has been developing for more than half a century, by focusing on the scaling-down of transistor. However, the miniaturization of transistors will soon reach its physical limits, thereby requiring novel material and device technologies. Resistive memory is a promising candidate for in-memory computing and energy-efficient synaptic devices that can satisfy the computational demands of the future applications. However, poor cycle-to-cycle and device-to-device uniformities hinder its mass production. 2D materials, as a new type of semiconductor, is successfully employed in various micro/nanoelectronic devices and have the potential to drive future innovation in resistive memory technology. This review evaluates the potential of using the thinnest advanced materials, that is, monolayer 2D materials, for memristor or memtransistor applications, including resistive switching behavior and atomic mechanism, high-frequency device performances, and in-memory computing/neuromorphic computing applications. The scaling-down advantages of promising monolayer 2D materials including graphene, transition metal dichalcogenides, and hexagonal boron nitride are presented. Finally, the technical challenges of these atomic devices for practical applications are elaborately discussed. The study of monolayer-2D-material-based resistive memory is expected to play a positive role in the exploration of beyond-Si electronic technologies.