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Article ; Online: Photocatalysis screening for group III-V vdW heterostructures constructed by MX (M = Ga, In and X = P, As) monolayers.

Chen, Yingjie / Jia, Baonan / Qin, Guoying / Zhao, Huiyan / Han, Lihong / Lu, Pengfei

RSC advances

2023 Volume 13, Issue 22, Page(s) 15055–15062

Abstract: ... performance photocatalysts are essential. Here, by combining different two-dimensional (2D) group III-V MX (M ... in understanding the properties of the III-V heterostructures and guide the experimental synthesis ...

Abstract	To harvest solar energy for water splitting and produce pollution-free hydrogen and oxygen, high-performance photocatalysts are essential. Here, by combining different two-dimensional (2D) group III-V MX (M = Ga, In and X = P, As) monolayers, we designed 144 van der Waals (vdW) heterostructures to identify efficient photoelectrochemical materials. Using first-principles calculations, we investigated the stabilities, electronic properties, and optical properties of these heterostructures. After a careful screening process, we elected GaP/InP in a BB-II stacking configuration as the most promising candidate. This specific GaP/InP configuration has a type-II band alignment with a gap value of 1.83 eV. The conduction band minimum (CBM) is located at -4.276 eV, and the valence band maximum (VBM) is located at -6.217 eV, fully satisfying the requirements of the catalytic reaction under pH = 0. Additionally, light absorption has been improved through the construction of the vdW heterostructure. These results could help in understanding the properties of the III-V heterostructures and guide the experimental synthesis of these materials for photocatalysis applications.
Language	English
Publishing date	2023-05-16
Publishing country	England
Document type	Journal Article
ISSN	2046-2069
ISSN (online)	2046-2069
DOI	10.1039/d3ra01429k
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Article ; Online: The IMG/M data management and analysis system v.7: content updates and new features.

Nucleic acids research

2022 Volume 51, Issue D1, Page(s) D723–D732

Abstract: The Integrated Microbial Genomes & Microbiomes system (IMG/M: https://img.jgi.doe.gov/m ... to datasets produced by the JGI, IMG v.7 also includes datasets imported from public sources such as NCBI ...

Abstract	The Integrated Microbial Genomes & Microbiomes system (IMG/M: https://img.jgi.doe.gov/m/) at the Department of Energy (DOE) Joint Genome Institute (JGI) continues to provide support for users to perform comparative analysis of isolate and single cell genomes, metagenomes, and metatranscriptomes. In addition to datasets produced by the JGI, IMG v.7 also includes datasets imported from public sources such as NCBI Genbank, SRA, and the DOE National Microbiome Data Collaborative (NMDC), or submitted by external users. In the past couple years, we have continued our effort to help the user community by improving the annotation pipeline, upgrading the contents with new reference database versions, and adding new analysis functionalities such as advanced scaffold search, Average Nucleotide Identity (ANI) for high-quality metagenome bins, new cassette search, improved gene neighborhood display, and improvements to metatranscriptome data display and analysis. We also extended the collaboration and integration efforts with other DOE-funded projects such as NMDC and DOE Biology Knowledgebase (KBase).
MeSH term(s)	Genomics ; Data Management ; Genome, Bacterial ; Software ; Genome, Archaeal ; Databases, Genetic ; Metagenome
Language	English
Publishing date	2022-11-15
Publishing country	England
Document type	Journal Article ; Research Support, U.S. Gov't, Non-P.H.S.
ZDB-ID	186809-3
ISSN	1362-4962 ; 1362-4954 ; 0301-5610 ; 0305-1048
ISSN (online)	1362-4962 ; 1362-4954
ISSN	0301-5610 ; 0305-1048
DOI	10.1093/nar/gkac976
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Article ; Online: Multiprincipal Element M2FeC (M = Ti,V,Nb,Ta,Zr) MAX Phases with Synergistic Effect of Dielectric and Magnetic Loss

Lu Chen / Youbing Li / Biao Zhao / Shanshan Liu / Huibin Zhang / Ke Chen / Mian Li / Shiyu Du / Faxian Xiu / Renchao Che / Zhifang Chai / Qing Huang

Advanced Science, Vol 10, Iss 10, Pp n/a-n/a (2023)

2023

Abstract: Abstract Electromagnetic (EM) wave pollution is harmful to human health and environment, thus it is absolutely important to develop new electromagnetic wave absorbing materials. MAX phases have been attracted more attention as a potential candidate for ... ...

Abstract	Abstract Electromagnetic (EM) wave pollution is harmful to human health and environment, thus it is absolutely important to develop new electromagnetic wave absorbing materials. MAX phases have been attracted more attention as a potential candidate for electromagnetic wave absorbing materials due to their high conductivity and nanolaminated structure. Herein, two new magnetic MAX phases with multiprincipal elements ((Ti1/3Nb1/3Ta1/3)2FeC and (Ti0.2V0.2Nb0.2Ta0.2Zr0.2)2FeC) in which Fe atoms replace Al atoms in the A sites are successfully synthesized by an isomorphous replacement reaction of multiprincipal (Ti1/3Nb1/3Ta1/3)2AlC and (Ti0.2V0.2Nb0.2Ta0.2Zr0.2)2AlC MAX phases with Lewis acid salt (FeCl2). (Ti1/3Nb1/3Ta1/3)2FeC and (Ti0.2V0.2Nb0.2Ta0.2Zr0.2)2FeC exhibit ferromagnetic behavior, and the Curie temperature (Tc) are 302 and 235 K, respectively. The dual electromagnetic absorption mechanisms that include dielectric and magnetic loss, which is realized in these multiprincipal MAX phases. The minimum reflection loss (RL) of (Ti1/3Nb1/3Ta1/3)2FeC is −44.4 dB at 6.56 GHz with 3 mm thickness, and the effective bandwidth is 2.48 GHz. Additionally, the electromagnetic wave absorption properties of the magnetic MAX phases indicate that magnetic loss also plays an important role besides dielectric loss. This work shows a promising composition‐design strategy to develop MAX phases with good EM wave absorption performance via simultaneously regulating dielectric and magnetic loss together.
Keywords	dielectric loss ; electromagnetic wave absorption ; magnetic loss ; magnetic MAX phases ; multiprincipal elements ; Science ; Q
Subject code	535
Language	English
Publishing date	2023-04-01T00:00:00Z
Publisher	Wiley
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article ; Online: The IMG/M data management and analysis system v.6.0: new tools and advanced capabilities.

Chen, I-Min A / Chu, Ken / Palaniappan, Krishnaveni / Ratner, Anna / Huang, Jinghua / Huntemann, Marcel / Hajek, Patrick / Ritter, Stephan / Varghese, Neha / Seshadri, Rekha / Roux, Simon / Woyke, Tanja / Eloe-Fadrosh, Emiley A / Ivanova, Natalia N / Kyrpides, Nikos C

Nucleic acids research

2020 Volume 49, Issue D1, Page(s) D751–D763

Abstract: The Integrated Microbial Genomes & Microbiomes system (IMG/M: https://img.jgi.doe.gov/m/) contains ... submitted by external users, or imported from public sources such as NCBI. IMG v 6.0 includes advanced ... datasets have been processed with the prokaryotic annotation pipeline v.5, which includes extended protein ...

Abstract	The Integrated Microbial Genomes & Microbiomes system (IMG/M: https://img.jgi.doe.gov/m/) contains annotated isolate genome and metagenome datasets sequenced at the DOE's Joint Genome Institute (JGI), submitted by external users, or imported from public sources such as NCBI. IMG v 6.0 includes advanced search functions and a new tool for statistical analysis of mixed sets of genomes and metagenome bins. The new IMG web user interface also has a new Help page with additional documentation and webinar tutorials to help users better understand how to use various IMG functions and tools for their research. New datasets have been processed with the prokaryotic annotation pipeline v.5, which includes extended protein family assignments.
MeSH term(s)	Data Analysis ; Data Management ; Databases, Genetic ; Genome, Archaeal ; Genome, Microbial ; Metagenome ; RNA, Ribosomal, 16S/genetics ; Search Engine
Chemical Substances	RNA, Ribosomal, 16S
Language	English
Publishing date	2020-10-29
Publishing country	England
Document type	Journal Article ; Research Support, U.S. Gov't, Non-P.H.S.
ZDB-ID	186809-3
ISSN	1362-4962 ; 1362-4954 ; 0301-5610 ; 0305-1048
ISSN (online)	1362-4962 ; 1362-4954
ISSN	0301-5610 ; 0305-1048
DOI	10.1093/nar/gkaa939
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Article: Potential Applications of MoS₂/M₂CS₂ (M = Ti, V) Heterostructures as Anode Materials for Metal-Ion Batteries

Yuan, Xian / Chen, Zhenhua / Huang, Bin / He, Yuping / Zhou, Naigen

Journal of physical chemistry. 2021 May 05, v. 125, no. 19

2021

Abstract: We designed MoS₂/M₂CS₂ (M = Ti, V) heterostructures and investigated their electrochemical ...

Abstract	We designed MoS₂/M₂CS₂ (M = Ti, V) heterostructures and investigated their electrochemical performances to evaluate their possibility to serve as anode materials for metal (Li/Na/K/Mg)-ion batteries (LIBs/NIBs/KIBs/MIBs) by the first-principles method. The results show that the two heterostructures are stable and exhibit metallic properties before or after adsorption of metal ions. The low diffusion barriers (below 0.4 eV) indicate that the two heterostructures have excellent rate performances for the four batteries. The theoretical capacities of heterostructures for NIBs (about 400 mAh/g) or LIBs (about 320 mAh/g) are all much higher than those for KIBs or MIBs. This demonstrates that MoS₂/M₂CS₂ are suitable as anode materials for NIBs/LIBs instead of KIBs/MIBs. Furthermore, the average open-circuit voltages of MoS₂/M₂CS₂ for NIBs are both lower than those for LIBs, and they show higher capacities for NIBs than LIBs, which further manifest that the MoS₂/M₂CS₂ heterostructures are more promising candidates for NIBs.
Keywords	adsorption ; anodes ; electrochemistry
Language	English
Dates of publication	2021-0505
Size	p. 10226-10234.
Publishing place	American Chemical Society
Document type	Article
Note	NAL-AP-2-clean
ISSN	1932-7455
DOI	10.1021/acs.jpcc.1c00058
Database	NAL-Catalogue (AGRICOLA)

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Article ; Online: IMG/M v.5.0: an integrated data management and comparative analysis system for microbial genomes and microbiomes.

Chen, I-Min A / Chu, Ken / Palaniappan, Krishna / Pillay, Manoj / Ratner, Anna / Huang, Jinghua / Huntemann, Marcel / Varghese, Neha / White, James R / Seshadri, Rekha / Smirnova, Tatyana / Kirton, Edward / Jungbluth, Sean P / Woyke, Tanja / Eloe-Fadrosh, Emiley A / Ivanova, Natalia N / Kyrpides, Nikos C

Nucleic acids research

2018 Volume 47, Issue D1, Page(s) D666–D677

Abstract: The Integrated Microbial Genomes & Microbiomes system v.5.0 (IMG/M: https://img.jgi.doe.gov/m ... content has grown by 60% since the last report published in the 2017 NAR Database Issue. IMG/M v.5.0 has ... in IMG. IMG/M allows open access to all public genomes in the IMG data warehouse, while its expert review ...

Abstract	The Integrated Microbial Genomes & Microbiomes system v.5.0 (IMG/M: https://img.jgi.doe.gov/m/) contains annotated datasets categorized into: archaea, bacteria, eukarya, plasmids, viruses, genome fragments, metagenomes, cell enrichments, single particle sorts, and metatranscriptomes. Source datasets include those generated by the DOE's Joint Genome Institute (JGI), submitted by external scientists, or collected from public sequence data archives such as NCBI. All submissions are typically processed through the IMG annotation pipeline and then loaded into the IMG data warehouse. IMG's web user interface provides a variety of analytical and visualization tools for comparative analysis of isolate genomes and metagenomes in IMG. IMG/M allows open access to all public genomes in the IMG data warehouse, while its expert review (ER) system (IMG/MER: https://img.jgi.doe.gov/mer/) allows registered users to access their private genomes and to store their private datasets in workspace for sharing and for further analysis. IMG/M data content has grown by 60% since the last report published in the 2017 NAR Database Issue. IMG/M v.5.0 has a new and more powerful genome search feature, new statistical tools, and supports metagenome binning.
MeSH term(s)	Data Management/methods ; Databases, Genetic ; Genomics/methods ; Metagenome ; Microbiota ; Molecular Sequence Annotation/methods ; Sequence Alignment/methods ; Software
Language	English
Publishing date	2018-10-04
Publishing country	England
Document type	Journal Article ; Research Support, U.S. Gov't, Non-P.H.S.
ZDB-ID	186809-3
ISSN	1362-4962 ; 1362-4954 ; 0301-5610 ; 0305-1048
ISSN (online)	1362-4962 ; 1362-4954
ISSN	0301-5610 ; 0305-1048
DOI	10.1093/nar/gky901
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Article ; Online: Bulk Fermi Surfaces of the Dirac Type-II Semimetallic Candidates MAl_{3} (Where M=V, Nb, and Ta).

Chen, K-W / Lian, X / Lai, Y / Aryal, N / Chiu, Y-C / Lan, W / Graf, D / Manousakis, E / Baumbach, R E / Balicas, L

Physical review letters

2018 Volume 120, Issue 20, Page(s) 206401

Abstract: ... _{3} (where, M=V, Nb and Ta). The angular dependence of their Fermi surface (FS) cross-sectional areas ...

Abstract	We report a de Haas-van Alphen (dHvA) effect study on the Dirac type-II semimetallic candidates MAl_{3} (where, M=V, Nb and Ta). The angular dependence of their Fermi surface (FS) cross-sectional areas reveals a remarkably good agreement with our first-principles calculations. Therefore, dHvA supports the existence of tilted Dirac cones with Dirac type-II nodes located at 100, 230 and 250 meV above the Fermi level ϵ_{F} for VAl_{3}, NbAl_{3} and TaAl_{3} respectively, in agreement with the prediction of broken Lorentz invariance in these compounds. However, for all three compounds we find that the cyclotron orbits on their FSs, including an orbit nearly enclosing the Dirac type-II node, yield trivial Berry phases. We explain this via an analysis of the Berry phase where the position of this orbit, relative to the Dirac node, is adjusted within the error implied by the small disagreement between our calculations and the experiments. We suggest that a very small amount of doping could displace ϵ_{F} to produce topologically nontrivial orbits encircling their Dirac node(s).
Language	English
Publishing date	2018-05-18
Publishing country	United States
Document type	Journal Article
ZDB-ID	208853-8
ISSN	1079-7114 ; 0031-9007
ISSN (online)	1079-7114
ISSN	0031-9007
DOI	10.1103/PhysRevLett.120.206401
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Article ; Online: Structural and Electronic Properties of Single-Atom Transition Metal-Doped Boron Clusters MB24 (M = Sc, V, and Mn)

Yue-Ju Yang / Shi-Xiong Li / De-Liang Chen / Zheng-Wen Long

ACS Omega, Vol 6, Iss 45, Pp 30442-

2021 Volume 30450

Keywords	Chemistry ; QD1-999
Language	English
Publishing date	2021-11-01T00:00:00Z
Publisher	American Chemical Society
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article: Structures, and electronic and spectral properties of single-atom transition metal-doped boron clusters MB₂₄⁻ (M = Sc, Ti, V, Cr, Mn, Fe, Co, and Ni)

Li, Shi-Xiong / Yang, Yue-Ju / Chen, De-Liang / Long, Zheng-Wen

RSC advances. 2022 June 06, v. 12, no. 26

2022

Abstract: ... of single-atom transition metal-doped boron clusters MB₂₄⁻ (M = Sc, Ti, V, Cr, Mn, Fe, Co, and Ni) is ... calculations. The global minima obtained for the MB₂₄⁻ (M = Sc, Ti, V, and Cr) clusters correspond to cage ... Sc, Ti, V, Cr, Mn, Fe, Co, and Ni) indicates that the local delocalization of MB₂₄⁻ (M = Sc, Ti, V ...

Abstract	A theoretical study of geometrical structures, electronic properties, and spectral properties of single-atom transition metal-doped boron clusters MB₂₄⁻ (M = Sc, Ti, V, Cr, Mn, Fe, Co, and Ni) is performed using the CALYPSO approach for the global minimum search, followed by density functional theory calculations. The global minima obtained for the MB₂₄⁻ (M = Sc, Ti, V, and Cr) clusters correspond to cage structures, and the MB₂₄⁻ (M = Mn, Fe, and Co) clusters have similar distorted four-ring tubes with six boron atoms each. Interestingly, the global minima obtained for the NiB₂₄⁻ cluster tend to a quasi-planar structure. Charge population analyses and valence electron density analyses reveal that almost one electron on the transition-metal atoms transfers to the boron atoms. The electron localization function (ELF) of MB₂₄⁻ (M = Sc, Ti, V, Cr, Mn, Fe, Co, and Ni) indicates that the local delocalization of MB₂₄⁻ (M = Sc, Ti, V, Cr, and Ni) is weaker than that of MB₂₄⁻ (M = Mn, Fe, and Co), and there is no obvious covalent bond between doped metal and B atoms. The spin density and spin population analyses reveal that open-shell MB₂₄⁻ (M = Ti, Cr, Fe, and Ni) has different spin characteristics which are expected to lead to interesting magnetic properties and potential applications in molecular devices. The polarizability of MB₂₄⁻ (M = Sc, Ti, V, Cr, Mn, Fe, Co, and Ni) shows that MB₂₄⁻ (M = Mn, Fe, and Co) has larger first hyperpolarizability, indicating that MB₂₄⁻ (M = Mn, Fe, and Co) has a strong nonlinear optical response. Hence, MB₂₄⁻ (M = Mn, Fe, and Co) might be considered as a promising nonlinear optical boron-based nanomaterial. The calculated spectra indicate that MB₂₄⁻ (M = Sc, Ti, V, Cr, Mn, Fe, Co, and Ni) has different and meaningful characteristic peaks that can be compared with future experimental values and provide a theoretical basis for the identification and confirmation of these single-atom transition metal-doped boron clusters. Our work enriches the database of geometrical structures of doped boron clusters and can provide an insight into new doped boron clusters.
Keywords	boron ; chemical bonding ; databases ; density functional theory ; magnetism
Language	English
Dates of publication	2022-0606
Size	p. 16706-16716.
Publishing place	The Royal Society of Chemistry
Document type	Article
ISSN	2046-2069
DOI	10.1039/d2ra02500k
Database	NAL-Catalogue (AGRICOLA)

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Article ; Online: Pressure induced phase transition in MH₂ (M = V, Nb).

Chen, Changbo / Tian, Fubo / Duan, Defang / Bao, Kuo / Jin, Xilian / Liu, Bingbing / Cui, Tian

The Journal of chemical physics

2014 Volume 140, Issue 11, Page(s) 114703

Abstract: High-pressure structures of MH2 (M = V, Nb) are explored through ab initio evolutionary methodology ...

Abstract	High-pressure structures of MH2 (M = V, Nb) are explored through ab initio evolutionary methodology. As the same main group metal hydrides, VH2 and NbH2 adopt the same tetragonal structure with space group Fm-3m at low pressures. However, at high pressures VH2 and NbH2 possess Pnma and P6₃mc phases differently. The two phase transitions are both the first order phase transition identified by volume collapses. Our calculations suggest that two high-pressure structures have both dynamical and mechanical stability up to 100 GPa. Pnma VH2 and P6₃mc NbH2 are metallic phases demonstrated by the band structure and density of states. However, their superconducting temperatures are only several Kelvins.
Language	English
Publishing date	2014-03-21
Publishing country	United States
Document type	Journal Article
ZDB-ID	3113-6
ISSN	1089-7690 ; 0021-9606
ISSN (online)	1089-7690
ISSN	0021-9606
DOI	10.1063/1.4866179
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