2019
DOI: 10.1021/acs.energyfuels.9b02955
|View full text |Cite
|
Sign up to set email alerts
|

Catalytic Mechanism of Calcium on the Formation of HCN during Pyrolysis of Pyrrole and Indole: A Theoretical Study

Abstract: Calcium-based compounds are major inorganic components in coal and also widely used as additives in thermal conversion of coal and, thus, have important effects on the decomposition of nitrogen-containing compounds to form NO x . In this work, the influence of Ca 2+ on the pyrolysis of pyrrole and benzopyrrole (indole) to form HCN, a precursor of NO x , was investigated via a density functional theory (DFT) calculation with B3LYP/6-31+G(d,p) basis set. The results suggest that Ca 2+ has strong interactions wit… Show more

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...
1
1

Citation Types

0
2
0

Year Published

2020
2020
2024
2024

Publication Types

Select...
7

Relationship

1
6

Authors

Journals

citations
Cited by 14 publications
(2 citation statements)
references
References 43 publications
(63 reference statements)
0
2
0
Order By: Relevance
“…In the recent decades, computational methods, including QC modeling, molecular dynamics (MD), ab initio molecular dynamics (AIMD), and machine learning, have been prevailing and played important roles in the mechanism studies of many fields. , QC modeling is currently the most popular computational method to investigate the pyrolysis mechanism of biomass. Generally, QC modeling can give relatively accurate results, and the calculated thermodynamic data are useful to build the microkinetic models.…”
Section: Challenges and Prospects On The Pyrolysis Mechanism Study Ba...mentioning
confidence: 99%
“…In the recent decades, computational methods, including QC modeling, molecular dynamics (MD), ab initio molecular dynamics (AIMD), and machine learning, have been prevailing and played important roles in the mechanism studies of many fields. , QC modeling is currently the most popular computational method to investigate the pyrolysis mechanism of biomass. Generally, QC modeling can give relatively accurate results, and the calculated thermodynamic data are useful to build the microkinetic models.…”
Section: Challenges and Prospects On The Pyrolysis Mechanism Study Ba...mentioning
confidence: 99%
“…Yang et al (10.1021/acs.energyfuels.9b03310) prepare different hierarchical HZSM-5 for enhancing the light aromatic yield from lignite pyrolysis. Liu et al (10.1021/acs.energyfuels.9b02955) investigate the catalytic mechanisms of calcium (Ca) and sodium (Na) on the formation of HCN during pyrolysis of pyrrole and indole via density functional theory (DFT) calculations. Li et al (10.1021/acs.energyfuels.9b02924) prepare nitrogen-doped hierarchical porous biochar from corn stalks for enhanced phenol adsorption.…”
Section: Reviewmentioning
confidence: 99%