Single Doping Research Articles

Synergistic promotion of nitrogen vacancies and single atomic dopants on Pt/C3N4 for photocatalytic hydrogen evolution

C3N4 is widely applied in the synthesis of single-atom catalysts. However, understanding on the active site and the reaction mechanism is not fully in consensus. Especially, bare studies have considered the coordination environment of the single-atomic dopant and the effect of nitrogen vacancy on C3N4. In this study, we found that the presence of nitrogen vacancies promotes the activation of water and reduces the activation energy barrier for hydrogen generation. The results show that a synergistic effect between single-atom Pt and nitrogen vacancies enables the catalyst to achieve a superior hydrogen production rate of 3,890μmol/g/h, which is 16.8 times higher than that of pristine C3N4. Moreover, the catalyst is also applicable for photocatalytic hydrogen production from seawater without significantly decreased hydrogen production rate. This study paves the way for the rational design and optimization of next-generation photocatalysts for sustainable energy applications, particularly in solar-driven hydrogen production.

Electronic, magnetic and optical properties of CoNi spinel ferrites doped by rare earth atoms: a density functional theory study

Density Functional Theory is employed to investigate how specific rare earth (RE) dopants (Pr, Y, Dy) affect the electronic, magnetic, and optical characteristics of Co0.5Ni0.5Fe2O4 (CN) spinel ferrites. The impact of RE atoms, which replace Fe ions in the supercell, is elucidated by analyzing the spin-resolved density of states, magnetic moment, and optical parameters. The findings demonstrate that both single and collective RE doping play a vital role in manipulating the key properties of these materials. Notably, we reveal that incorporating RE dopants into CN structures leads to a reduction in the energy band gap. Additionally, this work underscores substantial spin-dependent behavior and provides valuable insights into optical properties, suggesting that RE-doped CNs hold significant potential in the fields of spintronics and optoelectronics.

A theoretical study on dopants substituted on the H-terminated surface regulating the threshold concentration of nitrogen for accelerating diamond growth

Nitrogen is widely believed to accelerate the diamond growth by chemical vapor deposition (CVD). While there is currently no consensus on the reaction mechanism of nitrogen increasing the growth rate of CVD diamond. In this work, we have proposed a chemical adsorption model formed by substitutional nitrogen on the H-terminated surface of diamond. The first principles calculations based on density functional theory are used to systematically study the effects of substitutional nitrogen on several key features (i.e., surface absorption energy, geometric structure, atomic charge, electron bond population, and electron density) of the H-terminated surfaces. The results indicate that nitrogen substituted on the H-terminated surface are probably more favorable for hydrogen desorption, which can not only affect the properties of directly bonding adjacent species, but also cause changes in the geometric and electronic properties around the surface by electron transfer or forming additional covalent bonds. Furthermore, compared with single nitrogen doping, the co-doped structures formed by adding boron or phosphorus at a relatively low N/H ratio on the H-terminated surface could enhance or weaken the stability of the diamond surface, that is, weaken or enhance the desorption process of hydrogen. It is therefore proved the existence of a regulatory effect on the threshold concentration required for nitrogen to accelerate diamond growth.

Atomic Layer Growth of Rutile TiO2 Films with Ultrahigh Dielectric Constants via Crystal Orientation Engineering.

In general, the electronic and optical properties of oxide films can significantly benefit from highly textured crystallinity. However, oxide films grown by atomic layer deposition (ALD), a powerful technique for the synthesis of high-quality, nanoscale thin films, usually exhibit amorphous or randomly oriented polycrystalline phases. Here, we demonstrate the growth of highly textured rutile phase ALD TiO2 films through rational substrate design. Both a- and c-axis preferentially oriented TiO2 films are obtained by varying the lattice parameters of the initial ALD growth surface. Under optimized conditions, we find that it is possible to deposit high-quality, c-axis preferentially aligned TiO2 films with a bulk dielectric constant approaching 185, rivaling the single crystal limit. These films display a remarkably high dielectric constant of 117 despite thin thickness of 5.2 nm. Moreover, the addition of a single doping sequence of Al2O3 successfully suppresses leakage currents to levels compatible with modern dynamic random access memory cells, all the while maintaining the high bulk dielectric constant of 137. These results clearly highlight the prospect of utilizing crystal orientation engineering in ALD thin films for emerging semiconductor devices.

Ligand-mediate exciton allocation enables efficient cluster-based white light-emitting diodes via single and heavy doping

Despite potential in high-resolution and low-cost displays and lighting, multi-doping structures and low concentrations (<1%) limit repeatability and stability of single-emissive-layer white light-emitting devices. Herein, we report a singly doped white-emitting system of blue thermally activated delayed fluorescence host matrix (CzAcSF) doped by yellow Cu4I4 cluster ([tBCzDppy]2Cu4I4). CzAcSF:x% [tBCzDppy]2Cu4I4 films realize photo- and electro-luminescence colors from cool white to warm white at x = 20–40. The external quantum efficiency of 23.5% was achieved at x = 30, indicating the record-high efficiency among solution-processed analogs and the largest doping concentration among efficient white light-emitting devices. It shows that di(tert-butyl)carbazole moieties in [tBCzDppy]2Cu4I4 provide high-lying excited energy levels at~2.6 eV to mediate energy transfer from CzAcSF (2.9 eV) to coordinated Cu4I4 (2.2 eV). Our results demonstrate the antenna effect of ligands on optimizing charge and energy transfer in organic-cluster systems and superiority of white cluster light-emitting diodes in practical applications.

Enhanced solar-driven photoelectrochemical water splitting of H/N co-doped TiO2: Role of defect states in a band gap reduction and promotion of charge transfer

Photoelectrodes based on reduced TiO2 are being extensively studied in the search for photocatalytic materials that can perform solar-driven water splitting and renewable hydrogen production. To date, substantial efforts have been devoted to understanding the microscopic mechanisms that underlie their photoelectrochemical (PEC) behavior, but this is a critical missing input to the Ti 3d carriers that govern the PEC activity. In this study the single and co-doping (N, H) in anatase TiO2 are prepared for PEC hydrogen production. The codoped photocathode delivers much better PEC performance from the enhanced solar light response and a fast electron pathway. Soft x-ray spectroscopy including x-ray absorption (XAS) and photoelectron spectroscopy (XPS) has been used to investigate the location and occupation of the defect levels from doping, through which the relevant engineered electronic properties in doped TiO2 are determined. It is shown that co-doping effectively produce the substitutional nitrogen in comparison with single doping. The Ti3+ defect states promoted by doping introduces localized Ti 3d-derived states below Fermi level (EF), resulting in a large reduction (approximately 1 eV) in the band gap of co-doped TiO2. The progressive production of oxygen vacancies eventually causes a surface band upward-bending induced electron transfer mechanism critical for charge separation. The present insights into defect chemistry and its determination to the electronic structure of co-doped TiO2 provide important guidance for using TiO2 in electrocatalysis and optoelectronics.

Reinforcing cementitious composites with nitrogen-doped graphene: insights into molecular interactions and interfacial behavior

Graphene materials are useful functional fillers in cementitious materials. They are essential in creating intelligent cementitious materials, enabling the construction of internal conductive networks and the addition of thermoelectric properties. The success of this process hinges on the functional filler's compatibility with the cement matrix, which must be excellent to ensure optimal results. In this study, we delved into the interactions between nitrogen-doped graphene and calcium silicate hydrate (C-S-H), which is the principal binding phase in cementitious materials, employing Density Functional Theory (DFT) calculations. In this study, we explored diverse nitrogen doping configurations and levels, while concurrently analyzing the influence of calcium cations at the C-S-H matrix interface. The findings indicate that nitrogen atoms in doped graphene interact considerably with nucleophilic oxygen atoms on silicate chains, forming covalent N-O bonds with high bonding energies (length 1.4 A, −107.81 kcal/mol) during graphitic nitrogen doping. The presence of calcium ions further strengthens the interaction energy between C-S-H and graphene, suggesting a synergistic effect between different types of nitrogen doping. The binding and total bond energies under the synergistic effect were −479.52 kcal/mol and −183.23 kcal/mol, respectively. These values were 1.5 times higher than those of single nitrogen doping. These findings offer significant insights into the molecular-level interaction between CSH and carbon nanoparticles.

Elevating both capacity and voltage tolerance of P2-type layered cathodes with cooperative Al cation/F anion co-doping for advanced sodium-ion batteries

The single ionic doping helps suppress the detrimental phase transition when P2-type layered cathodes are charged to a high voltage above 4.0 V (vs. Na+/Na). However, this is realized at the sacrifice of their electrochemical redox centers and output capacities. To achieve both high voltage tolerance and capacity, we herein propose a cooperative Al cation and F anion co-doping strategy. The XANES detections affirm that substituting Ni/O with Al/F intends to augment the amount of highly active Mn3+ cations in cathodes, making more contributions on specific capacities for sodium-ion batteries (SIBs). Besides, this co-doping treatment would disorder the transition metal ionic arrangements of cathodes, disrupting long-range Jahn-Teller effects and impeding other undesired phases generation. As a proof-of-concept demonstration, our designed Na2/3Ni0.23Al0.1Mn2/3O1.95F0.05 (NAF) cathodes show a delivered capacity as high as 142.0 mAh g−1 (0.2C), and an impressive capacity retention of 86.7 % after all cycling. The in-situ XRD detections reveal no apparent O2 phase peaks emerge until 4.23 V upon deep Na+ extraction from NAF. This work provides a key understanding toward cation/anion co-doping effects, opening up a useful avenue for rational design of practical P2-type cathodes for SIBs.

Theoretical study of the CO2 activation on modified MoS2/CsPbBr3 photocatalysts

Photocatalytic CO2 reduction emerges as a promising strategy to mitigate global warming and energy crises. The MoS2/CsPbBr3 complexes, recognized as the groundbreaking and efficient photocatalysts, have drawn considerable attention for their CO2 reduction capabilities. In this work, we conducted an extensive analysis of the CO2 activation on the various MoS2/CsPbBr3 surfaces, including perfect MoS2/CsPbBr3, M@MoS2/CsPbBr3 (single metal atom loading), defect-MoS2/CsPbBr3 (including VS, VMo, V2S, MoS, SMo and VMoS3), and VS−M@MoS2/CsPbBr3 (single metal atom doping VS site). Our investigation encompassed the geometric and electronic structures of these systems and their interactions with CO2 molecules, particularly the role of surface termination in above processes. The findings indicate that MoS2/CsPbBr3 systems, whether loading with single metal atoms or containing defects, show a significantly enhanced ability to activate CO2. Conversely, perfect MoS2/CsPbBr3 and VS−M@MoS2/CsPbBr3 demonstrate only a moderate capacity for CO2 activation. It is crucial that the activation of CO2 depends on whether the above modification methods introduce gap states between the VBM and CBM. Meanwhile, we find that the adsorption of CO2 on the surfaces of MoS2/CsPbBr3 loaded with single metal atoms and doped with them is significantly influenced by the terminals. While the terminals do not significantly affect the CO2 adsorption on MoS2/CsPbBr3 with defects. Furthermore, based on the CO2 activation models, we further investigate the Gibbs free energy change of the reaction pathway for CO2 photocatalytic reduction to CO. Through our research, we aim to provide useful theoretical insights for the design and preparation of novel CO2 reduction photocatalysts.

Theoretically predicted innovative palladium stripe dopingcobalt(1 1 1) surface with excellent catalytic performance for carbon monoxide oxidative coupling to dimethyl oxalate

Pd-based catalysts are extensively employed to catalyze CO oxidative coupling to generate DMO, while the expensive price and high usage of Pd hinder its massive application in industrial production. Designing Pd-based catalysts with high efficiency and low Pd usage as well as expounding the catalytic mechanisms are significant for the reaction. In this study, we theoretically predict that Pd stripe doping Co(1 1 1) surface exhibits excellent performance than pure Pd(1 1 1), Pd monolayer supporting on Co(1 1 1) and Pd single atom doping Co(1 1 1) surface, and clearly expound the catalytic mechanisms through the density functional theory (DFT) calculation and micro-reaction kinetic model analysis. It is obtained that the favorable reaction pathway is COOCH3–COOCH3 coupling pathway over these four catalysts, while the rate-controlling step is COOCH3+CO+OCH3→2COOCH3 on Pd stripe doping Co(1 1 1) surface, which is different from the case (2COOCH3→DMO) on pure Pd(1 1 1), Pd monolayer supporting on Co(1 1 1) and Pd single atom doping Co(1 1 1) surface. This study can contribute a certain reference value for developing Pd-based catalysts with high efficiency and low Pd usage for CO oxidative coupling to DMO.

Analysis of Different Early Strength Agents on the Performance of Prefabricated UHPC.

Precast ultra-high-performance concrete (UHPC) has emerged as indispensable in the engineering sector due to its cost-effectiveness and superior performance. Currently, precast UHPC grapples with challenges pertaining to slow setting times and insufficient early strength, largely attributed to its high water-reducing agent content. Effective utilization of early strength agents to augment UHPC's early strength is pivotal in addressing this issue. This study investigates the efficacy of two distinct concrete early strength agents, namely calcium formate (Ca(HCO2)2) and aluminum sulfate (Al2(SO4)3). A UHPC system with a water/cement ratio of 0.17 was used; both single and compound doping experiments were conducted using varied dosages of the aforementioned early strength agents. Our results show that both early strength agents significantly reduce setting time and enhance early strength at appropriate dosages. Specifically, the addition of 0.3% Ca(HCO2)2 led to a 33.07% decrease in setting time for UHPC. Moreover, the incorporation of 0.3% Ca(HCO2)2 and 0.5% Al2(SO4)3 resulted in a strength of 81.9 MPa at 1.5 days, representing a remarkable increase of 118.4%. It is noteworthy that excessive use of Ca(HCO2)2 inhibits the hydration process, whereas an abundance of Al2(SO4)3 diminishes the early strength effect. Simultaneously, this article provides recommendations regarding the dosage of two distinct early strength agents, offering a novel solution for expediting the production of prefabricated UHPC with a low water/cement ratio and high water-reducing agent content.

Understanding the role of additional Cu intercalation in electronic and thermal properties of p-type Cu2.9Te2-incorporated Bi0.5Sb1.5Te3 thermoelectric alloys

While extensive research has explored Cu doping in n-type Bi2(Te,Se)3 for its beneficial effects on reproducibility and mobility, its impact on p-type (Bi,Sb)2Te3 remains incompletely understood. Recently, Saglik et al. demonstrated Cu2.9Te2 incorporation into Bi0.5Sb1.5Te3 as a novel approach for simultaneous Cu doping and intercalation, surpassing prior studies focused solely on Cu doping at Bi/Sb sites. The influence of additional Cu intercalation on both electronic band parameters (density-of-states effective mass, deformation potential, and weighted mobility) and phonon scattering by point defects has yet to be investigated. Here, we employ the Effective Mass model to comparatively assess the impact of Cu intercalation on these band parameters relative to single Cu doping. Furthermore, the Callaway-von Baeyer and Debye-Callaway models are employed to evaluate the effect of Cu intercalation in scattering phonons. Our findings reveal that additional Cu intercalation effectively suppresses the lattice thermal conductivity of Bi0.5Sb1.5Te3 to the amorphous limit, offering the potential to improve the figure-of-merit (zT) to ∼2.0 near 420 K with optimized carrier concentration. This approach highlights Cu intercalation as a readily applicable and powerful tool for maximizing the thermoelectric performance of Bi2Te3-based materials.

Study on the mechanical properties and microstructure of recycled concrete reinforced with basalt fibers and nano-silica in early low-temperature environments

Abstract The effects of basalt fibers (BF) and nano-silica (NS) on the mechanical properties and microstructure of recycled concrete (RC) in early low-temperature environments were investigated by placing the BF and NS modified RC specimens in the environments of −20, −10, 0, and 25°C for curing for 6 h, followed by standardized maintenance. The damage morphology and mechanical properties of modified RC were analyzed in such environments. The formulae for the compressive strength of RC, which was affected by BF and NS, were fitted using statistical product and service solutions, and a micromorphological analysis of the modified RC was conducted using scanning electron microscope. The mechanical properties of RC decreased owing to the influence of early low temperatures, among which 0°C caused the largest damage crack and the most serious effects. In the early low-temperature environments, the physical properties of RC generally increased and then decreased with the increase in BF dosage; however, increasing NS dosages improved its mechanical properties. The composite doping of BF and NS was more obvious than the single doping of BF or NS to enhance the performance of RC, and the internal pore structure was considerably improved. The preferred doping amounts were 3 kg m−3 of BF and 2% NS.

Electronic Structure Calculations of Rare-Earth-Doped Magnesium Oxide Based on Density Functional Theory

In this paper, the electronic structures of rare earth (Nd, Er)-doped MgO were investigated using density functional theory (DFT), with Hubbard on-site corrections (Ueff) applied to rare earth elements. Li was considered a co-dopant. Defect complexes were involved, instead of a single dopant atom, in the supercell. The splitting and distribution of the 4f ground states of Nd and Er dopants in the band gap changed by co-doping Li. The calculation results provide insights into the influences of Li on the optical properties of rare-earth-doped MgO.

Influence of basalt fiber and polypropylene fiber on the mechanical and durability properties of cement-based composite materials

To boost the mechanical strength and endurance quality of cement-based composites, basalt fiber and polypropylene fiber have been included cement-based composites in a single-doped and mixed manner, respectively. Through the tests of flexural strength, compressive strength, drying shrinkage and freeze-thaw cycle, the mechanics properties and endurance quality of cement-based composites with different fiber contents were analyzed. Scanning electron microscopy and a mercury intrusion test were used to compare and study the microstructure and pore structure properties of cement-based composites. The results indicate that the improvement of compressive strength for cement-based composites by single adding basalt, polypropylene fiber and mixed addition of two kinds of fibers is not obvious, but improving the flexural strength of composites by single addition of fiber and 1:1 mixing in a certain dosage range is effective. Among them, 1:1 mixed fiber shows a better advantage superposition effect, which shows better enhancement and toughening effect on composites. Fiber single doping and 1:1 mixing can reduce the Drying shrinkage and mass loss rate of the composites within a certain range, and enhance the composites' ability to resist Drying shrinkage and freezing. Based on the comprehensive mechanical properties and durability tests, it is recommended that the content range of the two fibers mixed with 1:1 is 0.4 %–0.6 %. Both basalt fiber and polypropylene fiber can be closely combined with the cement matrix, and randomly distributed in the composite material to form a network structure, which has the function of series skeleton, effectively inhibits the generation and expansion of cracks in the composite material, and improves the microstructure of the composite material. Both basalt fiber and polypropylene fiber can reduce the harmful pores and multi-harmful pores of the composite material, and transform them into harmless pores and less harmful pores, refine the internal pore structure of the composite material, and improve its compactness. The two kinds of fibers are randomly distributed to form a network structure, which refines the large pore size inside the composite material and blocks the connected pores, and the basalt fiber is refined to fill the interface between the polypropylene fiber and the cement matrix, so that the composite material is more compact, thereby significantly improving the mechanical properties and durability of the composite material.

Ultraviolet-B and Near-Infrared Dual-Band Luminescence in Bi3+/Bi2+ Codoped Persistent Phosphor for Optical Storage Application.

Discovering multifunctional luminescent materials to meet the demands of modern spectroscopy is of great significance. However, it is a standing challenge to enable multiple luminescence properties in a single material system via single metal ion doping. Here, we report the inherently Bi3+/Bi2+ codoped Ca3Ga2Ge3O12 persistent phosphor where Bi3+ is in situ reduced to Bi2+. This phosphor can act as an efficient multimodal luminescence material, which simultaneously exhibits long-lasting (>12 h) ultraviolet-B (UVB) and near-infrared (NIR) dual-band persistent luminescence after irradiation by 254 nm ultraviolet (UV) light. UVB and NIR afterglow are ascribed to the distinct Bi3+ and Bi2+ emitters, respectively, proven by comprehensive spectroscopic investigations including X-ray absorption near-edge structure spectra and X-ray photoelectron spectroscopy. Besides, this phosphor also exhibits exceptional photochromic features, accompanied by a rapid body color transformation from white to brown in response to 254 nm UV light within 60 s and excellent recovery capacity upon thermal or blue/white light stimulation. The combination of UVB persistent luminescence of Bi3+ and NIR afterglow of Bi2+ coupled with reversible white-to-brown photochromism phenomenon offers one type of promising multifunctional luminescence material, showing potential to be used for optical storage and anti-counterfeiting applications.

Enhancing surface activity in MoTe2 monolayers through p-block doping: A comprehensive DFT investigation

Molybdenum ditelluride (MoTe2), a member of the transition metal dichalcogenides (TMDs), has recently garnered significant attention in the fast growing fields of two-dimensional electronics. However, despite its advantages, the intrinsic properties of MoTe2, like the low chemical activity of its basal plane, also resulted in several technological challenges. To overcome these limitations, several methods have been explored, with single atom doping emerging as a particularly promising approach. In this study, we employed density functional theory (DFT) to investigate the influence of single atom impurities on the chemical activity of MoTe2. A total of 22 dopants were selected from the p-block of the periodic table, ranging from boron to bismuth. Specifically, we examined the adsorption of oxygen molecules (O2) on the doped structures to assess their impact on layer chemical activity. Our findings revealed that doping was energetically favorable for all investigated atoms, and it had a significant effect on surface activity. Notably, doping with dopants from groups 13–15, especially those with low atomic number, results in significant increased adsorption strength, leading to weakening of the molecular bonding in O2 by up 5.72 eV, hinting at the potential use as catalyst. Additionally, we identified certain molecules, primarily from group 17, with a remarkably high adsorption energy to charge transfer ratio. This leads to excellent sensing characteristics, where the response to adsorption in their carrier concentration is increased 100-fold over the pristine MoTe2, while sensor recovery is estimated between 0.01 and 2 s.

Flexural fatigue performance and damage evolution analysis of multiscale polypropylene fiber‐reinforced concrete

AbstractAs an excellent concrete reinforcement material, polypropylene fiber has a high potential for bulk‐scale applications. In this study, a comprehensive experimental campaign was carried out to assess the flexural fatigue performance of multiscale polypropylene fiber‐reinforced concrete (MPFRC). Two types of fine polypropylene fiber (FPF) and one type of coarse polypropylene fiber (CPF) were selected for single doping or hybridization into concrete. The fatigue deformation damage mechanism of polypropylene fiber reinforced concrete (PFRC) was analyzed through acoustic emission (AE) and scanning electron microscopy. Results indicated that the incorporation of polypropylene fibers could significantly improve the strength of concrete, with the best results for MPFRC, where the compressive, tensile, and flexural strength were increased by 13.12%, 20.59%, and 25.49%, respectively, compared to the plain concrete. The fatigue life of PFRC obeyed the Weibull distribution at different stress levels, with the mean fatigue life of MPFRC increasing by up to 6.37 times. The fatigue strain‐to‐cycle ratio curves coincided with the cumulative AE ringing count‐to‐cycle ratio curves, both showed that the fatigue damage process of MPFRC underwent three distinct stages, accounting for 5%, 85%, and 10% of the total fatigue life, respectively. By forming a three‐dimensional mesh structure inside the concrete, polypropylene fibers effectively mitigated internal damage and improved the fatigue performance of the concrete.

Regulation of photoelectric properties of multi-element (Sn, Fe, Ce) co-doped anatase TiO2: The first principles study

The energy band structure, density of states and optical properties of multi-element (Sn, Fe, Ce) co-doped anatase titanium dioxide have been calculated using the first principles method. The results show that two-element (Sn, Fe, Ce) doping affects the energy band structure more than the single doping behaviour. Co-doping of two of the three elements (Sn, Fe, Ce) reduced the energy band gap values of TiO2 compared to pure anatase TiO2.The forbidden bandwidths of Sn and Ce were smaller than those of mono-doped Sn, but the co-doped system had higher bandwidth narrowing than that of the mono-doped system. The co-doping of Sn and Ce is 0.206 eV smaller than the single doping of Sn, and the co-doping of Sn and Fe is 0.56 eV smaller than the single doping of Sn. The utilization of the regional light absorption is increased, and the absorption spectra are red-shifted. It can be seen that the co-doping method is more favourable to the improvement of visible light response and visible photocatalytic activity of TiO2 than the single doping method.

Lithium transfer dynamics and storage capacity/cyclability properties of Ni and Ru dual-doped two-dimensional FePS3 nanoflakes

Despite owning a high theoretical lithium ion capacity, the iron phosphorus trisulfide FePS3 writhes from inferior cyclability and lower reaction kinetics to be employed as a potential anode in lithium ion batteries. Herein, we demonstrate a dual-doping approach with nickel and ruthenium in optimal quantities leading to the formation of Ni0.07Ru0.03-FePS3 two dimensional layers (flakes) having high electrochemical conductivity and increased cyclability. This comprehensive investigation unravels the influence of single and dual doping of isovalent (Ni2+) and aliovalent (Ru3+) ions on the lithium intercalation/deintercalation kinetics in FePS3. The Ni increases active intercalation sites and enhances electrical conductivity while Ru influences the Li+ ion kinetics by increasing the channel width, termed as pillar effect. Theoretical calculations indicate the improved binding of lithium on Ni and Ru dual-doped FePS3. Ni0.07Ru0.03-FePS3 based anode offers a high discharge-capacity ∼600mAhg−1 (∼450 mAhg−1) at a high current rate of 1 Ag−1 (10 Ag−1) showcasing an approximate six-fold improvement from FePS3 (∼104 mAhg−1). The high coulombic efficiency (∼95 %) and high rate performance with improved cyclability obtained with the LiFePO4/Ni0.07Ru0.03-FePS3 full-cell indicate the synergistic effects of dual doping. This opens a plethora of opportunities in developing high-capacity and high-cyclability anodes by engineering the metal trichalcogenides through dual doping.