Chapter 7
Computational and Experimental
Analysis of Carbon Functional
Nanomaterials
Pitchaimani Veerakumar, Namasivayam Dhenadhayalan,
and King-Chuen Lin
Abstract Density functional theory (DFT) as one of molecular simulation techniques has been widely used to become rapidly a powerful tool for research and
technology development for the past three decades. In particular, the DFT-based
theoretical and fundamental knowledge have shed light on our understanding of
the fundamental surface science, catalysis, sensors, materials science, and biology.
Oxygen, nitrogen, boron, phosphorus, and sulfur are the most common heteroatoms
introduced on the functional carbon nanomaterials surface with different surface
functionalities. This book chapter aims to provide a pedagogical narrative of the
DFT and relevant computational methods applied for surface chemistry, homogeneous/heterogeneous catalysis, and the fluorescence-based sensing properties of
carbon nanomaterials. We overview several representative case studies associated
with energy and chemicals production and discuss relevant principles of computationally driven carbon nanomaterials design.
Keywords Carbon nanomaterials · Density functional theory · Graphene ·
Catalysis · Sensors · Carbon dots
7.1 Introduction
In recent years, the computational techniques developed for studying the chemical
interactions, transformations, and mechanism of the reactions are often based
on density functional theory (DFT) [1]. Recent research into the heterogeneous
catalysis, a key pathway for the interaction of active metal catalysts in solid
supports involving the bond-formation or bond-cleavage reaction or decomposition
mechanism, is a subject of considerable debate [2]. This is because of selectivity of
P. Veerakumar · N. Dhenadhayalan · K.-C. Lin ()
Department of Chemistry, National Taiwan University, Taipei, Taiwan
Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei, Taiwan
e-mail: kclin@ntu.edu.tw
© Springer Nature Singapore Pte Ltd. 2020
T. Onishi (ed.), Theoretical Chemistry for Advanced Nanomaterials,
https://doi.org/10.1007/978-981-15-0006-0_7
269
Computational and Experimental
Analysis of Carbon Functional
Nanomaterials
Pitchaimani Veerakumar, Namasivayam Dhenadhayalan,
and King-Chuen Lin
Abstract Density functional theory (DFT) as one of molecular simulation techniques has been widely used to become rapidly a powerful tool for research and
technology development for the past three decades. In particular, the DFT-based
theoretical and fundamental knowledge have shed light on our understanding of
the fundamental surface science, catalysis, sensors, materials science, and biology.
Oxygen, nitrogen, boron, phosphorus, and sulfur are the most common heteroatoms
introduced on the functional carbon nanomaterials surface with different surface
functionalities. This book chapter aims to provide a pedagogical narrative of the
DFT and relevant computational methods applied for surface chemistry, homogeneous/heterogeneous catalysis, and the fluorescence-based sensing properties of
carbon nanomaterials. We overview several representative case studies associated
with energy and chemicals production and discuss relevant principles of computationally driven carbon nanomaterials design.
Keywords Carbon nanomaterials · Density functional theory · Graphene ·
Catalysis · Sensors · Carbon dots
7.1 Introduction
In recent years, the computational techniques developed for studying the chemical
interactions, transformations, and mechanism of the reactions are often based
on density functional theory (DFT) [1]. Recent research into the heterogeneous
catalysis, a key pathway for the interaction of active metal catalysts in solid
supports involving the bond-formation or bond-cleavage reaction or decomposition
mechanism, is a subject of considerable debate [2]. This is because of selectivity of
P. Veerakumar · N. Dhenadhayalan · K.-C. Lin ()
Department of Chemistry, National Taiwan University, Taipei, Taiwan
Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei, Taiwan
e-mail: kclin@ntu.edu.tw
© Springer Nature Singapore Pte Ltd. 2020
T. Onishi (ed.), Theoretical Chemistry for Advanced Nanomaterials,
https://doi.org/10.1007/978-981-15-0006-0_7
269