Chandra Veer Singh
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View article: A nickel gallium oxide chlorophyll mimic for green methanol synthesis
A nickel gallium oxide chlorophyll mimic for green methanol synthesis Open
Light-driven methanol synthesis from CO2 provides a sustainable fuel source and approach to carbon neutralization. Mimicking natural photosynthesis could improve gas-solid photocatalytic efficiency, but it remains highly challen…
View article: Nanolignin Functional Separators for Flexible Lithium–Sulfur Batteries With Enhanced Performance
Nanolignin Functional Separators for Flexible Lithium–Sulfur Batteries With Enhanced Performance Open
In this study, a nanolignin functionalized separator has been designed to maximize the thermo‐mechanical response of commercial separators while blocking polysulfide shuttling in lithium–sulfur batteries. A uniform, thin, and mechanically …
View article: Hydrogen evolution reaction in high-entropy MXenes: Insights into atomic configurations
Hydrogen evolution reaction in high-entropy MXenes: Insights into atomic configurations Open
High-entropy (HE) MXenes have recently gained attention for enhancing catalytic activity and improving stability through diverse active sites and compositional tuning. However, solute segregation during synthesis causes preferential atomic…
View article: Sensitive Detection of Specific Volatile Organic Compounds by Functionalized Transition Metal Dichalcogenide Monolayers
Sensitive Detection of Specific Volatile Organic Compounds by Functionalized Transition Metal Dichalcogenide Monolayers Open
Timely detection of liver cirrhosis (LC) is critical for effective clinical management and improved patient outcomes. Among emerging diagnostic approaches, detection of volatile organic compounds (VOCs), related to LC, offers a noninvasive…
View article: Mechanically reliable and electronically uniform monolayer MoS2 by passivation and defect healing
Mechanically reliable and electronically uniform monolayer MoS2 by passivation and defect healing Open
Monolayer molybdenum disulfide (MoS₂), a two-dimensional transition metal dichalcogenide (2D TMD), is at the forefront of logic device scaling efforts due to its semiconducting properties, good carrier mobility, and atomically thin structu…
View article: Ultrahigh Specific Strength by Bayesian Optimization of Carbon Nanolattices (Adv. Mater. 14/2025)
Ultrahigh Specific Strength by Bayesian Optimization of Carbon Nanolattices (Adv. Mater. 14/2025) Open
View article: Ultrahigh Specific Strength by Bayesian Optimization of Carbon Nanolattices
Ultrahigh Specific Strength by Bayesian Optimization of Carbon Nanolattices Open
Nanoarchitected materials are at the frontier of metamaterial design and have set the benchmark for mechanical performance in several contemporary applications. However, traditional nanoarchitected designs with conventional topologies exhi…
View article: Size-Driven Hierarchical Microstructure Enabling Brittle-Ductile-Brittle Mechanical Transition in Pyrolyzed Carbon
Size-Driven Hierarchical Microstructure Enabling Brittle-Ductile-Brittle Mechanical Transition in Pyrolyzed Carbon Open
View article: Iodide substituted halide-rich lithium argyrodite solid electrolytes with improved performance for all solid-state batteries
Iodide substituted halide-rich lithium argyrodite solid electrolytes with improved performance for all solid-state batteries Open
Cl–I mixed halide argyrodites studied via DFT and AIMD simulations, demonstrate enhanced stability and comparable ionic conductivities to Cl–Br argyrodites, with Li 5.5 PS 4.5 Cl 0.75 I 0.75 exhibiting a high conductivity of 23.5 mS cm −1 …
View article: A comparative AIMD study of electronic excitation-induced amorphization in 3C-SiC, TiC, and ZrC
A comparative AIMD study of electronic excitation-induced amorphization in 3C-SiC, TiC, and ZrC Open
In the present study, an ab initio molecular dynamics (AIMD) method was employed to investigate the effect of electronic excitation on the micro-structural evolution of 3C-SiC, TiC, and ZrC. The AIMD results demonstrated that electron exci…
View article: Revealing Real Active Sites in Intricate Grain Boundaries Assemblies on Electroreduction of CO<sub>2</sub> to C<sub>2+</sub> Products
Revealing Real Active Sites in Intricate Grain Boundaries Assemblies on Electroreduction of CO<sub>2</sub> to C<sub>2+</sub> Products Open
Although intricate structural assemblies contribute to enhancing the activity of electrocatalytic CO 2 reduction (ECR) to C 2+ products, blindly coupling multiple design strategies may not yield the expected results, and even inhibit the a…
View article: Computational Engineering of Non‐van der Waals 2D Magnetene for Enhanced Oxygen Evolution and Reduction Reactions
Computational Engineering of Non‐van der Waals 2D Magnetene for Enhanced Oxygen Evolution and Reduction Reactions Open
Non‐van der Waals two‐dimensional materials containing exposed transition metal atoms are promising catalysts for green energy storage and conversion. For instance, hematene and ilmenene have been successfully applied as catalysts. Buildin…
View article: Stabilized Cuδ+-OH species on in situ reconstructed Cu nanoparticles for CO2-to-C2H4 conversion in neutral media
Stabilized Cuδ+-OH species on in situ reconstructed Cu nanoparticles for CO2-to-C2H4 conversion in neutral media Open
View article: A first-principles study of low-energy radiation responses of β-Ga2O3
A first-principles study of low-energy radiation responses of β-Ga2O3 Open
The degradation of β-Ga2O3-based devices’ performance may occur when they are bombarded by charged particles in aerospace, astronomy, and nuclear-related applications. It is significant to explore the influence of irradiation on the micros…
View article: Strain Driven Electrical Bandgap Tuning of Atomically Thin WSe<sub>2</sub>
Strain Driven Electrical Bandgap Tuning of Atomically Thin WSe<sub>2</sub> Open
Tuning electrical properties of 2D materials through mechanical strain has predominantly focused on n‐type 2D materials like MoS 2 and WS 2 , while p‐type 2D materials such as WSe 2 remain relatively unexplored. Here, the impact of control…
View article: Multifunctional Applications Enabled by Fluorination of Hexagonal Boron Nitride
Multifunctional Applications Enabled by Fluorination of Hexagonal Boron Nitride Open
2D materials exhibit exceptional properties as compared to their macroscopic counterparts, with promising applications in nearly every area of science and technology. To unlock further functionality, the chemical functionalization of 2D st…
View article: Anomalous properties of spark plasma sintered boron nitride solids
Anomalous properties of spark plasma sintered boron nitride solids Open
Hexagonal boron nitride (h-BN) is a brittle ceramic with a layered structure, however, recent experiments have suggested that inter-layer structural engineering could be key to new structural and functional properties. Here we report the s…
View article: Tunable 2D Conjugated Porous Organic Polymer Films for Precise Molecular Nanofiltration and Optoelectronics
Tunable 2D Conjugated Porous Organic Polymer Films for Precise Molecular Nanofiltration and Optoelectronics Open
Structural design of 2D conjugated porous organic polymer films (2D CPOPs), by tuning linkage chemistries and pore sizes, provides great adaptability for various applications, including membrane separation. Here, four free‐standing 2D CPOP…
View article: Heterogeneous Rhodium Single-Atom-Site Catalyst Enables Chemoselective Carbene N–H Bond Insertion
Heterogeneous Rhodium Single-Atom-Site Catalyst Enables Chemoselective Carbene N–H Bond Insertion Open
Transition-metal-catalyzed carbene insertion reactions of a nitrogen-hydrogen bond have emerged as robust and versatile methods for the construction of C-N bonds. While significant progress of homogeneous catalytic metal carbene N-H insert…
View article: First-Principles Approach for Assessing the Detection of Alzheimer’s Biomarkers Using Titanium Carbide MXenes
First-Principles Approach for Assessing the Detection of Alzheimer’s Biomarkers Using Titanium Carbide MXenes Open
Alzheimer's disease (AD) is considered the most common neurodegenerative condition and is the main cause of dementia. AD progresses rapidly and is the major cause of death in the elderly population; thus, an early diagnosis is of vital imp…
View article: Machine learning assisted design of BCC high entropy alloys for room temperature hydrogen storage
Machine learning assisted design of BCC high entropy alloys for room temperature hydrogen storage Open
Body-centered cubic (BCC) alloy systems can theoretically store double amounts of hydrogen compared with commercial metal hydrides at room temperature, and BCC high entropy alloys (HEAs) have shown the potential to reach this theoretic lim…
View article: Chemo-mechanical failure mechanisms of the silicon anode in solid-state batteries
Chemo-mechanical failure mechanisms of the silicon anode in solid-state batteries Open
View article: Unusual Sabatier principle on high entropy alloy catalysts for hydrogen evolution reactions
Unusual Sabatier principle on high entropy alloy catalysts for hydrogen evolution reactions Open
The Sabatier principle is widely explored in heterogeneous catalysis, graphically depicted in volcano plots. The most desirable activity is located at the peak of the volcano, and further advances in activity past this optimum are possible…
View article: Disorder Unlocks the Strength-Toughness Trade-Off in Metamaterials
Disorder Unlocks the Strength-Toughness Trade-Off in Metamaterials Open
View article: Defect energetics in an high-entropy alloy fcc CoCrFeMnNi
Defect energetics in an high-entropy alloy fcc CoCrFeMnNi Open
Defect formation energy is strongly dependent on the local atomic environment and weakly dependent on the chemical composition in fcc CoCrFeMnNi HEA.
View article: Manipulating Li2S2/Li2S mixed discharge products of all-solid-state lithium sulfur batteries for improved cycle life
Manipulating Li2S2/Li2S mixed discharge products of all-solid-state lithium sulfur batteries for improved cycle life Open
All-solid-state lithium-sulfur batteries offer a compelling opportunity for next-generation energy storage, due to their high theoretical energy density, low cost, and improved safety. However, their widespread adoption is hindered by an i…
View article: Recent advances in computational design of structural multi-principal element alloys
Recent advances in computational design of structural multi-principal element alloys Open
Multi-principal element alloys (MPEAs) have gained extensive interest for structural applications owing to their excellent strength, fracture toughness, wear resistance, creep resistance, and fatigue resistance. In this review, recent prog…
View article: Automatic graph representation algorithm for heterogeneous catalysis
Automatic graph representation algorithm for heterogeneous catalysis Open
One of the most appealing aspects of machine learning for material design is its high throughput exploration of chemical spaces, but to reach the ceiling of machine learning-aided exploration, more than current model architectures and proc…
View article: Intrinsic and external active sites of single-atom catalysts
Intrinsic and external active sites of single-atom catalysts Open
View article: Defect Engineering of Graphene for Dynamic Reliability
Defect Engineering of Graphene for Dynamic Reliability Open
The interface between two‐dimensional (2D) materials and soft, stretchable polymeric substrates is a governing criterion in proposed 2D materials‐based flexible devices. This interface is dominated by weak van der Waals forces and there is…