Two-dimensional graphitic metal carbides: structure, stability and electronic properties

Yam, Kah-Meng1,2; Zhang, Yongjie1,3; Guo, Na4; Jiang, Zhuoling1; Deng, Hui3; Zhang, Chun1,2

2023-11-12

10.1088/1361-6528/acedb6

NANOTECHNOLOGY   影响因子和分区

0957-4484

1361-6528

Via first-principles computational modeling and calculations, we propose a new class of two-dimensional (2D) atomically thin crystals that contain metal-C3 (MC3) moieties periodically distributed in a graphenic lattice, which we refer to as 2D graphitic metal carbides (g-MCs). Most g-MCs are dynamically stable as verified by the calculated phonon spectra. Our detailed chemical bonding analyzes reveal that the high stability of g-MCs can be attributed to a unique bonding feature, which manifests as the carbon-backbone-mediated metal-metal interactions. These analyzes provide new insights for understanding the stability of 2D materials. It is found that the calculated electronic band gaps and magnetic moments (per unit cell) of g-MCs can range from 0 to 1.30 eV and 0 to 4.40 & mu; B, respectively. Highly tunable electronic properties imply great potential of 2D g-MCs in various applications. As an example, we show that 2D g-MnC can be an excellent electrocatalyst towards CO2 reductive reaction for the formation of formic acid with an exceptionally high loading of Mn atoms (& SIM;43 wt%). We expect this work to simulate new experiments for fabrication and applications of g-MCs.

2D materials graphitic metal carbides g-MCs chemical bonding metal-carbon interaction

SCI ; EI

英语

通讯

CZ acknowledges the support from Ministry of Education of Singapore (MOE2019-T2-2-030) and NUS academic research fund (R-144-000-449-114). Computations were done with the NUS High Performance Computing (HPC) facilities and National Supercomputing Centre (N[R-144-000-449-114] ; null[MOE2019-T2-2-030]

Science & Technology - Other Topics ; Materials Science ; Physics

Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary ; Physics, Applied

WOS:001056054000001

IOP Publishing Ltd

20233714724231

Carbides ; Carbon ; Chemical bonds ; Chemical stability ; Electrocatalysts ; Electronic properties ; Energy gap

Magnetism: Basic Concepts and Phenomena:701.2 ; Chemistry:801 ; Physical Chemistry:801.4 ; Chemical Agents and Basic Industrial Chemicals:803 ; Chemical Products Generally:804 ; Inorganic Compounds:804.2 ; Ceramics:812.1

MATERIALS SCIENCE

Web of Science

1.Natl Univ Singapore, Dept Phys, 2 Sci Dr 3, Singapore 117551, Singapore
2.Natl Univ Singapore, Dept Chem, 3 Sci Dr 3, Singapore 117543, Singapore
3.Southern Univ Sci & Technol, Dept Mech & Energy Engn, Shenzhen 518055, Guangdong, Peoples R China
4.NUS Chongqing Res Inst, 16 South Huashan Rd, Chongqing 401123, Peoples R China

Yam, Kah-Meng,Zhang, Yongjie,Guo, Na,et al. Two-dimensional graphitic metal carbides: structure, stability and electronic properties[J]. NANOTECHNOLOGY,2023,34(46).

Yam, Kah-Meng,Zhang, Yongjie,Guo, Na,Jiang, Zhuoling,Deng, Hui,&Zhang, Chun.(2023).Two-dimensional graphitic metal carbides: structure, stability and electronic properties.NANOTECHNOLOGY,34(46).

Yam, Kah-Meng,et al."Two-dimensional graphitic metal carbides: structure, stability and electronic properties".NANOTECHNOLOGY 34.46(2023).