Published in
Royal Society of Chemistry, RSC Advances, 23(13), p. 15926-15933, 2023
DOI: 10.1039/d3ra02650g
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Insight into the direct conversion of methane to methanol on modified ZIF-204 from the perspective of DFT-based calculations
Journal article published in 2023 by
Thong Nguyen-Minh Le,
Thu Bao Nguyen Le 
,
Phat Tan Nguyen ,
Trang Thuy Nguyen ,
Quang Ngoc Tran ,
Toan The Nguyen ,
Yoshiyuki Kawazoe ,
Thang Bach Phan ,
Duc Manh Nguyen
,
Phat Tan Nguyen ,
Trang Thuy Nguyen ,
Quang Ngoc Tran ,
Toan The Nguyen ,
Yoshiyuki Kawazoe ,
Thang Bach Phan ,
Duc Manh Nguyen
This paper is made freely available by the publisher.
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Abstract
Catalytic oxidation of methane to methanol over oxo-doped ZIF-204 can occur with negligible transition energy barriers. High charge of the doped oxo is effective for methane capturing via hydrogen bonds and for C–H σ-bond weakening.