TY - JOUR
T1 - Exploring new two-dimensional monolayers
T2 - Pentagonal transition metal borides/carbides (penta-TMB/Cs)
AU - Shao, Yangfan
AU - Shao, Mengmeng
AU - Kawazoe, Yoshiyuki
AU - Shi, Xingqiang
AU - Pan, Hui
N1 - Funding Information:
The work is nancially supported by the University of Macau, the Science and Technology Development Fund from Macau SAR (FDCT-068/2014/A2, FDCT-132/2014/A3, and FDCT-110/ 2014/SB), Multi-Year Research Grants (MYRG2015-00017-FST and MYRG2017-00027-FST) from Research & Development Office at the University of Macau, the NSF of China (Grant No. 11474145 and 11334003), and the special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund (the second phase) under Grant No. U1501501. The DFT calculations were partially performed at the High Performance Computing Cluster (HPCC) of Information and Communication Technology Office (ICTO) at the University of Macau. One of the authors (YK) is thankful to the support by JSPS KAKENHI Grant Number 17H03384, the HPCI System Research project (Project ID: hp170190), and the ONRG Grant (Award Number of N62909-16-1-2036).
Publisher Copyright:
© The Royal Society of Chemistry 2018.
PY - 2018
Y1 - 2018
N2 - The development of two-dimensional (2D) materials with high conductivity and catalytic activity is important for the proposed hydrogen economy. Herein, we design a new family of 2D monolayers, pentagonal transition-metal borides/carbides (penta-TMBs and penta-TMCs), as electrocatalysts for the hydrogen evolution reaction (HER) on the basis of density functional theory (DFT). We find that all of the stable 2D penta-TMBs/TMCs are metallic, and 2D WB and HfC are ferromagnetic metals. We demonstrate that penta-TMBs and penta-TMCs show high catalytic performance for the HER. The Gibbs free energy for the adsorption of hydrogen atoms on catalyst surfaces (such as WB and ZrC) is close to the ideal value of zero electron volt (eV). Our findings highlight a new family of promising noble metal-free HER catalysts and provide new insight into the design of advanced 2D materials.
AB - The development of two-dimensional (2D) materials with high conductivity and catalytic activity is important for the proposed hydrogen economy. Herein, we design a new family of 2D monolayers, pentagonal transition-metal borides/carbides (penta-TMBs and penta-TMCs), as electrocatalysts for the hydrogen evolution reaction (HER) on the basis of density functional theory (DFT). We find that all of the stable 2D penta-TMBs/TMCs are metallic, and 2D WB and HfC are ferromagnetic metals. We demonstrate that penta-TMBs and penta-TMCs show high catalytic performance for the HER. The Gibbs free energy for the adsorption of hydrogen atoms on catalyst surfaces (such as WB and ZrC) is close to the ideal value of zero electron volt (eV). Our findings highlight a new family of promising noble metal-free HER catalysts and provide new insight into the design of advanced 2D materials.
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U2 - 10.1039/c8ta00635k
DO - 10.1039/c8ta00635k
M3 - Article
AN - SCOPUS:85048230974
SN - 2050-7488
VL - 6
SP - 10226
EP - 10232
JO - Journal of Materials Chemistry A
JF - Journal of Materials Chemistry A
IS - 22
ER -
