Curvature effect on graphene-based Co/Ni single-atom catalysts

Tang，Shuaihao1; Xu，Liang1; Dong，Kejun2; Wang，Qichen3; Zeng，Jian1; Huang，Xin1; Li，Haotian1; Xia，Libin1,4; Wang，Lingling5

2023-04-01

10.1016/j.apsusc.2023.156357

APPLIED SURFACE SCIENCE   影响因子和分区

0169-4332

1873-5584

Graphene has been widely utilized as a substrate for metal-based catalysts due to its unique structural and material properties. Despite the numerous strategies proposed for designing graphene-based catalysts, the effect of curvature on their performance has received relatively little attention. In this work, we construct novel curved graphene models by compressing lattice constant and curving C–C bonds. Curved graphene-based single-atom catalysts (SACs) are obtained by doping Co, Ni, or CoNi atoms with pyridine nitrogen coordination on the curved graphene. Through first-principles calculations, we investigate the effect of curvature on both graphene and graphene-based SACs in terms of their structure and catalytic performance for the hydrogen evolution reaction, the oxygen evolution reaction, and the oxygen reduction reaction. Our results show that tuning the curvature of graphene can effectively modulate the catalytic performance and stability of graphene-based SACs, providing novel design guidance for these materials.

Curvature effect Electrocatalysis First-principles calculations Graphene Single-atom catalysts

SCI ; EI

英语

其他

Fund for Less Developed Regions of the National Natural Science Foundation of China[52263031] ; Jiangxi Provincial Natural Science Foundation, PR China["20202ACBL211004","20212BAB201013"]

Chemistry ; Materials Science ; Physics

Chemistry, Physical ; Materials Science, Coatings & Films ; Physics, Applied ; Physics, Condensed Matter

WOS:000923237800001

ELSEVIER

20230213381116

Atoms ; Binary alloys ; Catalysts ; Cobalt alloys ; Electrocatalysis ; Electrolytic reduction ; Oxygen

Ore Treatment:533.1 ; Nonferrous Metals and Alloys excluding Alkali and Alkaline Earth Metals:549.3 ; Nanotechnology:761 ; Electrochemistry:801.4.1 ; Chemical Reactions:802.2 ; Chemical Agents and Basic Industrial Chemicals:803 ; Chemical Products Generally:804 ; Atomic and Molecular Physics:931.3

MATERIALS SCIENCE

2-s2.0-85146052784

Scopus

1.Energy Materials Computing Center,School of Energy and Mechanical Engineering,Jiangxi University of Science and Technology,Nanchang,330013,China
2.Centre for Infrastructure Engineering,School of Engineering,Design and Built Environment,Western Sydney University,Penrith,2751,Australia
3.Shenzhen Key Laboratory of Micro/Nano-Porous Functional Materials (SKLPM),Southern University of Science and Technology,Shenzhen,518055,China
4.Key Laboratory of Rare Earth Luminescence Materials and Devices of Jiangxi Province,Ganzhou,341000,China
5.School of Physics and Electronics,Hunan University,Changsha,410082,China

Tang，Shuaihao,Xu，Liang,Dong，Kejun,et al. Curvature effect on graphene-based Co/Ni single-atom catalysts[J]. APPLIED SURFACE SCIENCE,2023,615.

Tang，Shuaihao.,Xu，Liang.,Dong，Kejun.,Wang，Qichen.,Zeng，Jian.,...&Wang，Lingling.(2023).Curvature effect on graphene-based Co/Ni single-atom catalysts.APPLIED SURFACE SCIENCE,615.

Tang，Shuaihao,et al."Curvature effect on graphene-based Co/Ni single-atom catalysts".APPLIED SURFACE SCIENCE 615(2023).