@article{8aea0f41db7d4e4c924d3540f68fdbaf,
title = "Geometric model of 3D curved graphene with chemical dopants",
abstract = "Geometric structures of carbon networks are key in designing their material properties. In particular, optimization of curved structures through the introduction of topological defects and doping of heteroatoms in the lattice is crucial to the design of carbon-based, non-noble-metal-free catalysts. A simple and practical mathematical model based on discrete geometric analysis is proposed to describe the geometric features of carbon networks and their relationships to their material properties. This model can pre-screen candidates for novel material design, and these candidates can be further examined by the density functional theory (DFT). Inspired by observations regarding the preferential doping of heteroatoms at local curved sites, the important characteristics of the candidate material were experimentally realized, and its enhanced catalytic activity facilitated by chemical dopants was confirmed in the designed carbon network.",
keywords = "3D curved graphene, Carbon network, Catalytic properties, Chemical doping, Gauss curvatures, Mathematical modeling",
author = "Andreas Dechant and Tatsuhiko Ohto and Yoshikazu Ito and Makarova, {Marina V.} and Yusuke Kawabe and Tatsufumi Agari and Hikaru Kumai and Yasufumi Takahashi and Hisashi Naito and Motoko Kotani",
note = "Funding Information: We thank Ms. Kazuyo Omura at the Institute for Material Research in Tohoku University for XPS measurements. We used the supercomputer of ACCMS, Kyoto University for DFT calculations. This work was sponsored by JSPS Grant-in-Aid for Scientific Research on Innovative Areas “Discrete Geometric Analysis for Materials Design”: Grant Number JP17H06460 , JP17H06465 , JP17H06466 , JP18H04477 , JP20H04639 , JP20H04628 ; JSPS KAKENHI Grant Number JP19K15505 , JP21H02037 , JP20K21141 ; World Premier International Research Center Initiative (WPI), MEXT , Japan; JST- PRESTO (Grant Number JPMJPR18T8 ); NIMS micro-structural characterization platform as a program of “ Nanotechnology Platform Project ,” MEXT , Japan, Grant number JPMXP09A19NM0033; a cooperative program (Proposal No. 202011-CRKEQ-0001) of the CRDAM-IMR, Tohoku University; Asahi Glass Foundation , Hokuriku Bank (Grant-in-Aid for Young Scientists), and Murata Science Foundation are all thankfully acknowledged for financial support. Andreas Dechant, Tatsuhiko Ohto contributed equally to this work. Funding Information: We thank Ms. Kazuyo Omura at the Institute for Material Research in Tohoku University for XPS measurements. We used the supercomputer of ACCMS, Kyoto University for DFT calculations. This work was sponsored by JSPS Grant-in-Aid for Scientific Research on Innovative Areas ?Discrete Geometric Analysis for Materials Design?: Grant Number JP17H06460, JP17H06465, JP17H06466, JP18H04477, JP20H04639, JP20H04628; JSPS KAKENHI Grant Number JP19K15505, JP21H02037, JP20K21141; World Premier International Research Center Initiative (WPI), MEXT, Japan; JST-PRESTO (Grant Number JPMJPR18T8); NIMS micro-structural characterization platform as a program of ?Nanotechnology Platform Project,? MEXT, Japan, Grant number JPMXP09A19NM0033; a cooperative program (Proposal No. 202011-CRKEQ-0001) of the CRDAM-IMR, Tohoku University; Asahi Glass Foundation, Hokuriku Bank (Grant-in-Aid for Young Scientists), and Murata Science Foundation are all thankfully acknowledged for financial support. Andreas Dechant, Tatsuhiko Ohto contributed equally to this work. Publisher Copyright: {\textcopyright} 2021 The Authors",
year = "2021",
month = sep,
doi = "10.1016/j.carbon.2021.06.004",
language = "English",
volume = "182",
pages = "223--232",
journal = "Carbon",
issn = "0008-6223",
publisher = "Elsevier Limited",
}