Review of Theoretical and Computational Studies of Bulk and Single Atom Catalysts for H2S Catalytic Conversion
Chemphyschem. 2023 Dec 26:e202300732. doi: 10.1002/cphc.202300732. Online ahead of print.ABSTRACTCatalytic conversion of hydrogen sulfide (H2S) plays a vital role in environmental protection and safety production. In this review, recent theoretical advances for catalytic conversion of H2S are systemically summarized. Firstly, different mechanisms of catalytic conversion of H2S are elucidated. Secondly, theoretical studies of catalytic conversion of H2S on surfaces of metals, metal compounds, and single-atom catalysts are systematically reviewed. In the meantime, various strategies which have been adopted to improve the cat...
Source: Chemphyschem - December 26, 2023 Category: Chemistry Authors: Yubin Liu Yu Li Qi Yu Soumendra Roy Xiaohu Yu Source Type: research
When, Where and Why Boron Prefers Boron to Nitrogen
Chemphyschem. 2023 Dec 26:e202300875. doi: 10.1002/cphc.202300875. Online ahead of print.ABSTRACTBoron is the archetypal Lewis acid, and therefore it is only natural that it prefers to bind nitrogen, its usual Lewis base counterpart. To challenge this assumption, we present a computationally designed bicyclopentane molecule akin to [1.1.1]propellane, but with pyramidal B and N inner atoms bonded by an "inverted" dative bond. Unexpectedly, the dimer of this system prefers to interact via an atypical boron-boron bond over the supposedly obvious boron-nitrogen bond. A molecular orbital analysis shows that the boron in this pe...
Source: Chemphyschem - December 26, 2023 Category: Chemistry Authors: Sebastian Kozuch Source Type: research
Review of Theoretical and Computational Studies of Bulk and Single Atom Catalysts for H2S Catalytic Conversion
Chemphyschem. 2023 Dec 26:e202300732. doi: 10.1002/cphc.202300732. Online ahead of print.ABSTRACTCatalytic conversion of hydrogen sulfide (H2S) plays a vital role in environmental protection and safety production. In this review, recent theoretical advances for catalytic conversion of H2S are systemically summarized. Firstly, different mechanisms of catalytic conversion of H2S are elucidated. Secondly, theoretical studies of catalytic conversion of H2S on surfaces of metals, metal compounds, and single-atom catalysts are systematically reviewed. In the meantime, various strategies which have been adopted to improve the cat...
Source: Chemphyschem - December 26, 2023 Category: Chemistry Authors: Yubin Liu Yu Li Qi Yu Soumendra Roy Xiaohu Yu Source Type: research
When, Where and Why Boron Prefers Boron to Nitrogen
Chemphyschem. 2023 Dec 26:e202300875. doi: 10.1002/cphc.202300875. Online ahead of print.ABSTRACTBoron is the archetypal Lewis acid, and therefore it is only natural that it prefers to bind nitrogen, its usual Lewis base counterpart. To challenge this assumption, we present a computationally designed bicyclopentane molecule akin to [1.1.1]propellane, but with pyramidal B and N inner atoms bonded by an "inverted" dative bond. Unexpectedly, the dimer of this system prefers to interact via an atypical boron-boron bond over the supposedly obvious boron-nitrogen bond. A molecular orbital analysis shows that the boron in this pe...
Source: Chemphyschem - December 26, 2023 Category: Chemistry Authors: Sebastian Kozuch Source Type: research
Review of Theoretical and Computational Studies of Bulk and Single Atom Catalysts for H2S Catalytic Conversion
Chemphyschem. 2023 Dec 26:e202300732. doi: 10.1002/cphc.202300732. Online ahead of print.ABSTRACTCatalytic conversion of hydrogen sulfide (H2S) plays a vital role in environmental protection and safety production. In this review, recent theoretical advances for catalytic conversion of H2S are systemically summarized. Firstly, different mechanisms of catalytic conversion of H2S are elucidated. Secondly, theoretical studies of catalytic conversion of H2S on surfaces of metals, metal compounds, and single-atom catalysts are systematically reviewed. In the meantime, various strategies which have been adopted to improve the cat...
Source: Chemphyschem - December 26, 2023 Category: Chemistry Authors: Yubin Liu Yu Li Qi Yu Soumendra Roy Xiaohu Yu Source Type: research
