Non-precious metal activated MoSi2N4 monolayers for high-performance OER and ORR electrocatalysts: A first-principles study DOI Creative Commons
Song Lu, Yang Zhang,

Fengliu Lou

et al.

Applied Surface Science, Journal Year: 2021, Volume and Issue: 579, P. 152234 - 152234

Published: Dec. 17, 2021

Developing high-performance electrocatalysts for oxygen evolution reaction (OER) and reduction (ORR) is crucial energy conversion storage. Recently, a new type of two-dimensional material MoSi2N4 was successfully synthesized received considerable attention because novel properties potential applications. Herein, by means first principles calculation, the OER/ORR activities 3d transition metal (TM) atoms embedded ([email protected]) were investigated. The calculated results indicate that TM on exhibit good electrochemical stability. On sites, [email protected] shows highest OER activity with an overpotential 0.48 V, whereas most active ORR catalyst V. Si site (Si−N1−Cu) follows dual-site mechanism, exhibiting same as N (0.55/0.65 V). Interestingly, outer (Zn−N1) achieves lowest 0.38 better than state-of-the-art RuO2 catalyst. We demonstrate not only serve sites themselves but also activate host to improve performance MoSi2N4. Our work opens windows opportunity developing catalysts beyond precious metal-based efficient

Language: Английский

Data-driven pursuit of electrochemically stable 2D materials with basal plane activity toward oxygen electrocatalysis DOI
Xiangyu Guo, Shengli Zhang, Liangzhi Kou

et al.

Energy & Environmental Science, Journal Year: 2023, Volume and Issue: 16(11), P. 5003 - 5018

Published: Jan. 1, 2023

We presented a data-driven framework for discovery of high-performance 2D catalysts. 24 stable and active ORR catalysts 2 OER were identified, the strategy evaluating electrochemical stability materials was proposed.

Language: Английский

Citations

44
Catalysts driving efficiency and innovation in thermal reactions: A comprehensive review DOI Creative Commons
Wan Nor Roslam Wan Isahak, Ahmed A. Al‐Amiery

Green Technologies and Sustainability, Journal Year: 2024, Volume and Issue: 2(2), P. 100078 - 100078

Published: Feb. 17, 2024

Language: Английский

Citations

30
A review with transition-metal phosphide electrocatalysts in hydrogen evolution reaction: Doping perspective DOI

Changdi Jing,

Lumin Hong,

Bo Li

et al.

Molecular Catalysis, Journal Year: 2024, Volume and Issue: 554, P. 113832 - 113832

Published: Jan. 21, 2024

Language: Английский

Citations

22
Three Birds with One Stone: Multifunctional Separators Based on SnSe Nanosheets Enable High‐Performance Li‐, Na‐ and K‐Sulfur Batteries DOI
Canhuang Li, Dawei Yang, Jing Yu

et al.

Advanced Energy Materials, Journal Year: 2024, Volume and Issue: 14(29)

Published: May 8, 2024

Abstract Alkali metal‐sulfur batteries (MSBs) are one of the most promising next‐generation energy storage technologies due to their high density and potential for low cost. They nonetheless constrained by sluggish conversion metal polysulfides (MPS) during charge/discharge process. Herein, a multifunctional separator able trap MPS catalyze in three main MSB chemistries, Li‐, Na‐, K‐MSBs, is demonstrated. More detail, SnSe nanosheets introduced as additive into cathode side glass microfiber (GF) MSB. Taking lithium‐sulfur (LSBs) an example, it demonstrated that GF‐SnSe (GF@SnSe) shows strong chemical affinity lithium (LiPS) superior catalytic activity, inhibiting transport LiPSs anode accelerating conversion. Combining experimental calculation results, shown decrease Li 2 S decomposition barrier. Overall, GF@SnSe separators provide significantly improved LSB rate performance cycling stability with 0.049% capacity decay per cycle. Besides, promotes electrochemical sodium‐sulfur potassium‐sulfur batteries. this work presents significant advancement development LSBs well emerging Na‐S K‐S systems.

Language: Английский

Citations

18
Enhanced photocatalytic performance of SnS2 under visible light irradiation: strategies and future perspectives DOI Creative Commons
Ardiansyah Taufik, Rosari Saleh, Gimyeong Seong

et al.

Nanoscale, Journal Year: 2024, Volume and Issue: 16(20), P. 9680 - 9709

Published: Jan. 1, 2024

The improvement of SnS 2 photocatalyst can be conducted through structural modification, morphological manipulation, and heterojunction formation.

Language: Английский

Citations

17
Single-atom catalysts for electrochemical energy storage and conversion DOI
Wei Ma, Hao Wan, Lili Zhang

et al.

Journal of Energy Chemistry, Journal Year: 2021, Volume and Issue: 63, P. 170 - 194

Published: Aug. 25, 2021

Language: Английский

Citations

84
Machine Learning Boosts the Design and Discovery of Nanomaterials DOI
Yuying Jia, Xuan Hou, Zhongwei Wang

et al.

ACS Sustainable Chemistry & Engineering, Journal Year: 2021, Volume and Issue: 9(18), P. 6130 - 6147

Published: April 27, 2021

Nanomaterials (NMs) have developed quickly and cover various fields, but research on nanotechnology NMs largely relies costly experiments or complex calculations (e.g., density functional theory). In contrast, machine learning (ML) methods can address the large amount of time needed labor consumption in material testing achieve big-data, high-throughput screening, boosting design application NMs. ML is a powerful tool for NM research; however, knowledge gaps critical issues should be promptly addressed to promote from laboratory industry. With focus primary aspects, enhancements structures, properties, adsorption, catalysis by are reviewed discussed. Given emergent challenges nanobiology, predictions interactions between biology also analyzed. Subsequently, this perspective discusses how improve interpretability algorithms, which has been bottleneck recent years. led innovations development NMs, some problems remain, such as imperfect databases accuracy algorithm determination nanopattern image recognition, herein addressed. Overall, provides insights research.

Language: Английский

Citations

83
Anchoring Sites Engineering in Single‐Atom Catalysts for Highly Efficient Electrochemical Energy Conversion Reactions DOI
Yufei Zhao, Wenjie Jiang, Jinqiang Zhang

et al.

Advanced Materials, Journal Year: 2021, Volume and Issue: 33(41)

Published: Sept. 3, 2021

Abstract Single‐atom catalysts (SACs) have been at the frontier of research field in catalysis owing to maximized atomic utilization, unique structures and properties. The atomically dispersed catalytically active metal atoms are necessarily anchored by surrounding atoms. As such, structure composition anchoring sites significantly influence catalytic performance SACs even with same element. Significant progress has made understand structure–activity relationships an level, but in‐depth understanding precisely designing highly efficient for targeted reactions is still required. In this review, various summarized classified into five different types (doped heteroatoms, defect sites, surface atoms, cavity sites). Then, their impacts on elucidated electrochemical based distance from center (first coordination shell beyond). Further, two typical hosts, carbon‐ metal‐based materials, highlighted, effects points achieving desirable structure, performance, reaction pathways elaborated. At last, insights outlook SAC current achievements challenges presented.

Language: Английский

Citations

80
Machine Learning in Screening High Performance Electrocatalysts for CO2 Reduction DOI
Ning Zhang, Baopeng Yang, Kang Liu

et al.

Small Methods, Journal Year: 2021, Volume and Issue: 5(11)

Published: Oct. 8, 2021

Converting CO2 into carbon-based fuels is promising for relieving the greenhouse gas effect and energy crisis. However, selectivity efficiency of current electrocatalysts reductions are still not satisfactory. In this paper, development machine learning methods in screening reduction over recent years reviewed. Through high-throughput calculation some key descriptors such as adsorption energies, d-band center, coordination number by well-constructed models, catalytic activity, optimal composition, active sites, reaction pathway various possible materials can be predicted understood. Machine now realized a fast low-cost method to effectively explore high performance reduction.

Language: Английский

Citations

80
Mechanical, electronic and optical properties of a novel B2P6 monolayer: ultrahigh carrier mobility and strong optical absorption DOI
Kai Ren, Huabing Shu, Wenyi Huo

et al.

Physical Chemistry Chemical Physics, Journal Year: 2021, Volume and Issue: 23(43), P. 24915 - 24921

Published: Jan. 1, 2021

Two-dimensional (2D) materials with a moderate bandgap and high carrier mobility are useful for applications in optoelectronics. In this work, we present systematic investigation of the mechanical, electronic optical properties B2P6 monolayer using first-principles calculations. Monolayer was estimated to be an anisotropic material from direction-dependent in-plane Young's moduli Poisson's ratios. Also, exhibits ultrahigh electron ∼5888 cm2 V-1 s-1, showing advantages application high-speed optoelectronic devices. More importantly, monolayer, desirable transformation indirect direct band gap observed at biaxial tensile strain ∼4%. Increasing reduces preserves suitable edge positions photocatalytic water splitting range 1-8%. The decreased also enhances visible light absorption monolayer. These findings indicate that has promising photovoltaic

Language: Английский

Citations

79