Enhancing dehydrogenation performance of MgH

Graphene has been identified as a promising catalyst for improving the dehydrogenation performance of MgH2, however, an in-depth understanding of the mechanism is still lacking. Therefore, we constructed MgH2/graphene heterojunctions to deeply investigate the effect of graphene on the dehydrogenatio...
Ausführliche Beschreibung

Gespeichert in:

Autor*in:	Deng, Ying [verfasserIn] Yang, Mingjun [verfasserIn] Zaiser, Michael [verfasserIn] Yu, Shan [verfasserIn]

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2023

Schlagwörter:	First-principle calculations Noble metals intercalation Dehydrogenation properties Intrinsic mechanisms

Übergeordnetes Werk:	Enthalten in: International journal of hydrogen energy - New York, NY [u.a.] : Elsevier, 1976, 48
Übergeordnetes Werk:	volume:48

DOI / URN:	10.1016/j.ijhydene.2023.01.165

Katalog-ID:	ELV009628800

Internformat


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245	1	0	\|a Enhancing dehydrogenation performance of MgH
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520			\|a Graphene has been identified as a promising catalyst for improving the dehydrogenation performance of MgH2, however, an in-depth understanding of the mechanism is still lacking. Therefore, we constructed MgH2/graphene heterojunctions to deeply investigate the effect of graphene on the dehydrogenation performance of MgH2, and introduced noble metals (Pd and Pt) for further dehydrogenation performance enhancement. Our findings showed that graphene experienced difficulty in directly affecting the interaction on the MgH2 (110) surface, and the enhanced dehydrogenation of MgH2/graphene heterojunction resulted from the weakened Mg–H interaction via the special charge distribution in the interaction region and narrowing of the band gap due to graphene introduction. In addition, Pd and Pt intercalation enhanced the structural stability and comprehensively improved the dehydrogenation performance indicators. In particular, the altered interfacial properties of intercalated heterojunctions induced a two-step dehydrogenation reaction, resulting in Pd- and Pt-intercalated MgH2/graphene heterojunctions with a superior dehydrogenation performance.
650		4	\|a First-principle calculations
650		4	\|a Noble metals intercalation
650		4	\|a Dehydrogenation properties
650		4	\|a Intrinsic mechanisms
700	1		\|a Yang, Mingjun \|e verfasserin \|0 (orcid)0000-0003-0551-2446 \|4 aut
700	1		\|a Zaiser, Michael \|e verfasserin \|0 (orcid)0000-0001-7695-0350 \|4 aut
700	1		\|a Yu, Shan \|e verfasserin \|4 aut
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matchkey_str	article:18793487:2023----::nacndhdoeainefr
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publishDate	2023
allfields	10.1016/j.ijhydene.2023.01.165 doi (DE-627)ELV009628800 (ELSEVIER)S0360-3199(23)00304-X DE-627 ger DE-627 rda eng 660 620 VZ 52.56 bkl Deng, Ying verfasserin aut Enhancing dehydrogenation performance of MgH 2023 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Graphene has been identified as a promising catalyst for improving the dehydrogenation performance of MgH2, however, an in-depth understanding of the mechanism is still lacking. Therefore, we constructed MgH2/graphene heterojunctions to deeply investigate the effect of graphene on the dehydrogenation performance of MgH2, and introduced noble metals (Pd and Pt) for further dehydrogenation performance enhancement. Our findings showed that graphene experienced difficulty in directly affecting the interaction on the MgH2 (110) surface, and the enhanced dehydrogenation of MgH2/graphene heterojunction resulted from the weakened Mg–H interaction via the special charge distribution in the interaction region and narrowing of the band gap due to graphene introduction. In addition, Pd and Pt intercalation enhanced the structural stability and comprehensively improved the dehydrogenation performance indicators. In particular, the altered interfacial properties of intercalated heterojunctions induced a two-step dehydrogenation reaction, resulting in Pd- and Pt-intercalated MgH2/graphene heterojunctions with a superior dehydrogenation performance. First-principle calculations Noble metals intercalation Dehydrogenation properties Intrinsic mechanisms Yang, Mingjun verfasserin (orcid)0000-0003-0551-2446 aut Zaiser, Michael verfasserin (orcid)0000-0001-7695-0350 aut Yu, Shan verfasserin aut Enthalten in International journal of hydrogen energy New York, NY [u.a.] : Elsevier, 1976 48 Online-Ressource (DE-627)301511357 (DE-600)1484487-4 (DE-576)096806397 1879-3487 nnns volume:48 GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2088 GBV_ILN_2106 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 52.56 Regenerative Energieformen alternative Energieformen VZ AR 48
spelling	10.1016/j.ijhydene.2023.01.165 doi (DE-627)ELV009628800 (ELSEVIER)S0360-3199(23)00304-X DE-627 ger DE-627 rda eng 660 620 VZ 52.56 bkl Deng, Ying verfasserin aut Enhancing dehydrogenation performance of MgH 2023 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Graphene has been identified as a promising catalyst for improving the dehydrogenation performance of MgH2, however, an in-depth understanding of the mechanism is still lacking. Therefore, we constructed MgH2/graphene heterojunctions to deeply investigate the effect of graphene on the dehydrogenation performance of MgH2, and introduced noble metals (Pd and Pt) for further dehydrogenation performance enhancement. Our findings showed that graphene experienced difficulty in directly affecting the interaction on the MgH2 (110) surface, and the enhanced dehydrogenation of MgH2/graphene heterojunction resulted from the weakened Mg–H interaction via the special charge distribution in the interaction region and narrowing of the band gap due to graphene introduction. In addition, Pd and Pt intercalation enhanced the structural stability and comprehensively improved the dehydrogenation performance indicators. In particular, the altered interfacial properties of intercalated heterojunctions induced a two-step dehydrogenation reaction, resulting in Pd- and Pt-intercalated MgH2/graphene heterojunctions with a superior dehydrogenation performance. First-principle calculations Noble metals intercalation Dehydrogenation properties Intrinsic mechanisms Yang, Mingjun verfasserin (orcid)0000-0003-0551-2446 aut Zaiser, Michael verfasserin (orcid)0000-0001-7695-0350 aut Yu, Shan verfasserin aut Enthalten in International journal of hydrogen energy New York, NY [u.a.] : Elsevier, 1976 48 Online-Ressource (DE-627)301511357 (DE-600)1484487-4 (DE-576)096806397 1879-3487 nnns volume:48 GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2088 GBV_ILN_2106 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 52.56 Regenerative Energieformen alternative Energieformen VZ AR 48
allfields_unstemmed	10.1016/j.ijhydene.2023.01.165 doi (DE-627)ELV009628800 (ELSEVIER)S0360-3199(23)00304-X DE-627 ger DE-627 rda eng 660 620 VZ 52.56 bkl Deng, Ying verfasserin aut Enhancing dehydrogenation performance of MgH 2023 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Graphene has been identified as a promising catalyst for improving the dehydrogenation performance of MgH2, however, an in-depth understanding of the mechanism is still lacking. Therefore, we constructed MgH2/graphene heterojunctions to deeply investigate the effect of graphene on the dehydrogenation performance of MgH2, and introduced noble metals (Pd and Pt) for further dehydrogenation performance enhancement. Our findings showed that graphene experienced difficulty in directly affecting the interaction on the MgH2 (110) surface, and the enhanced dehydrogenation of MgH2/graphene heterojunction resulted from the weakened Mg–H interaction via the special charge distribution in the interaction region and narrowing of the band gap due to graphene introduction. In addition, Pd and Pt intercalation enhanced the structural stability and comprehensively improved the dehydrogenation performance indicators. In particular, the altered interfacial properties of intercalated heterojunctions induced a two-step dehydrogenation reaction, resulting in Pd- and Pt-intercalated MgH2/graphene heterojunctions with a superior dehydrogenation performance. First-principle calculations Noble metals intercalation Dehydrogenation properties Intrinsic mechanisms Yang, Mingjun verfasserin (orcid)0000-0003-0551-2446 aut Zaiser, Michael verfasserin (orcid)0000-0001-7695-0350 aut Yu, Shan verfasserin aut Enthalten in International journal of hydrogen energy New York, NY [u.a.] : Elsevier, 1976 48 Online-Ressource (DE-627)301511357 (DE-600)1484487-4 (DE-576)096806397 1879-3487 nnns volume:48 GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2088 GBV_ILN_2106 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 52.56 Regenerative Energieformen alternative Energieformen VZ AR 48
allfieldsGer	10.1016/j.ijhydene.2023.01.165 doi (DE-627)ELV009628800 (ELSEVIER)S0360-3199(23)00304-X DE-627 ger DE-627 rda eng 660 620 VZ 52.56 bkl Deng, Ying verfasserin aut Enhancing dehydrogenation performance of MgH 2023 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Graphene has been identified as a promising catalyst for improving the dehydrogenation performance of MgH2, however, an in-depth understanding of the mechanism is still lacking. Therefore, we constructed MgH2/graphene heterojunctions to deeply investigate the effect of graphene on the dehydrogenation performance of MgH2, and introduced noble metals (Pd and Pt) for further dehydrogenation performance enhancement. Our findings showed that graphene experienced difficulty in directly affecting the interaction on the MgH2 (110) surface, and the enhanced dehydrogenation of MgH2/graphene heterojunction resulted from the weakened Mg–H interaction via the special charge distribution in the interaction region and narrowing of the band gap due to graphene introduction. In addition, Pd and Pt intercalation enhanced the structural stability and comprehensively improved the dehydrogenation performance indicators. In particular, the altered interfacial properties of intercalated heterojunctions induced a two-step dehydrogenation reaction, resulting in Pd- and Pt-intercalated MgH2/graphene heterojunctions with a superior dehydrogenation performance. First-principle calculations Noble metals intercalation Dehydrogenation properties Intrinsic mechanisms Yang, Mingjun verfasserin (orcid)0000-0003-0551-2446 aut Zaiser, Michael verfasserin (orcid)0000-0001-7695-0350 aut Yu, Shan verfasserin aut Enthalten in International journal of hydrogen energy New York, NY [u.a.] : Elsevier, 1976 48 Online-Ressource (DE-627)301511357 (DE-600)1484487-4 (DE-576)096806397 1879-3487 nnns volume:48 GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2088 GBV_ILN_2106 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 52.56 Regenerative Energieformen alternative Energieformen VZ AR 48
allfieldsSound	10.1016/j.ijhydene.2023.01.165 doi (DE-627)ELV009628800 (ELSEVIER)S0360-3199(23)00304-X DE-627 ger DE-627 rda eng 660 620 VZ 52.56 bkl Deng, Ying verfasserin aut Enhancing dehydrogenation performance of MgH 2023 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Graphene has been identified as a promising catalyst for improving the dehydrogenation performance of MgH2, however, an in-depth understanding of the mechanism is still lacking. Therefore, we constructed MgH2/graphene heterojunctions to deeply investigate the effect of graphene on the dehydrogenation performance of MgH2, and introduced noble metals (Pd and Pt) for further dehydrogenation performance enhancement. Our findings showed that graphene experienced difficulty in directly affecting the interaction on the MgH2 (110) surface, and the enhanced dehydrogenation of MgH2/graphene heterojunction resulted from the weakened Mg–H interaction via the special charge distribution in the interaction region and narrowing of the band gap due to graphene introduction. In addition, Pd and Pt intercalation enhanced the structural stability and comprehensively improved the dehydrogenation performance indicators. In particular, the altered interfacial properties of intercalated heterojunctions induced a two-step dehydrogenation reaction, resulting in Pd- and Pt-intercalated MgH2/graphene heterojunctions with a superior dehydrogenation performance. First-principle calculations Noble metals intercalation Dehydrogenation properties Intrinsic mechanisms Yang, Mingjun verfasserin (orcid)0000-0003-0551-2446 aut Zaiser, Michael verfasserin (orcid)0000-0001-7695-0350 aut Yu, Shan verfasserin aut Enthalten in International journal of hydrogen energy New York, NY [u.a.] : Elsevier, 1976 48 Online-Ressource (DE-627)301511357 (DE-600)1484487-4 (DE-576)096806397 1879-3487 nnns volume:48 GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2088 GBV_ILN_2106 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 52.56 Regenerative Energieformen alternative Energieformen VZ AR 48
language	English
source	Enthalten in International journal of hydrogen energy 48 volume:48
sourceStr	Enthalten in International journal of hydrogen energy 48 volume:48
format_phy_str_mv	Article
bklname	Regenerative Energieformen alternative Energieformen
institution	findex.gbv.de
topic_facet	First-principle calculations Noble metals intercalation Dehydrogenation properties Intrinsic mechanisms
dewey-raw	660
isfreeaccess_bool	false
container_title	International journal of hydrogen energy
authorswithroles_txt_mv	Deng, Ying @@aut@@ Yang, Mingjun @@aut@@ Zaiser, Michael @@aut@@ Yu, Shan @@aut@@
publishDateDaySort_date	2023-01-01T00:00:00Z
hierarchy_top_id	301511357
dewey-sort	3660
id	ELV009628800
language_de	englisch
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author	Deng, Ying
spellingShingle	Deng, Ying ddc 660 bkl 52.56 misc First-principle calculations misc Noble metals intercalation misc Dehydrogenation properties misc Intrinsic mechanisms Enhancing dehydrogenation performance of MgH
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topic_title	660 620 VZ 52.56 bkl Enhancing dehydrogenation performance of MgH First-principle calculations Noble metals intercalation Dehydrogenation properties Intrinsic mechanisms
topic	ddc 660 bkl 52.56 misc First-principle calculations misc Noble metals intercalation misc Dehydrogenation properties misc Intrinsic mechanisms
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title	Enhancing dehydrogenation performance of MgH
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title_full	Enhancing dehydrogenation performance of MgH
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author_browse	Deng, Ying Yang, Mingjun Zaiser, Michael Yu, Shan
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title_sort	enhancing dehydrogenation performance of mgh
title_auth	Enhancing dehydrogenation performance of MgH
abstract	Graphene has been identified as a promising catalyst for improving the dehydrogenation performance of MgH2, however, an in-depth understanding of the mechanism is still lacking. Therefore, we constructed MgH2/graphene heterojunctions to deeply investigate the effect of graphene on the dehydrogenation performance of MgH2, and introduced noble metals (Pd and Pt) for further dehydrogenation performance enhancement. Our findings showed that graphene experienced difficulty in directly affecting the interaction on the MgH2 (110) surface, and the enhanced dehydrogenation of MgH2/graphene heterojunction resulted from the weakened Mg–H interaction via the special charge distribution in the interaction region and narrowing of the band gap due to graphene introduction. In addition, Pd and Pt intercalation enhanced the structural stability and comprehensively improved the dehydrogenation performance indicators. In particular, the altered interfacial properties of intercalated heterojunctions induced a two-step dehydrogenation reaction, resulting in Pd- and Pt-intercalated MgH2/graphene heterojunctions with a superior dehydrogenation performance.
abstractGer	Graphene has been identified as a promising catalyst for improving the dehydrogenation performance of MgH2, however, an in-depth understanding of the mechanism is still lacking. Therefore, we constructed MgH2/graphene heterojunctions to deeply investigate the effect of graphene on the dehydrogenation performance of MgH2, and introduced noble metals (Pd and Pt) for further dehydrogenation performance enhancement. Our findings showed that graphene experienced difficulty in directly affecting the interaction on the MgH2 (110) surface, and the enhanced dehydrogenation of MgH2/graphene heterojunction resulted from the weakened Mg–H interaction via the special charge distribution in the interaction region and narrowing of the band gap due to graphene introduction. In addition, Pd and Pt intercalation enhanced the structural stability and comprehensively improved the dehydrogenation performance indicators. In particular, the altered interfacial properties of intercalated heterojunctions induced a two-step dehydrogenation reaction, resulting in Pd- and Pt-intercalated MgH2/graphene heterojunctions with a superior dehydrogenation performance.
abstract_unstemmed	Graphene has been identified as a promising catalyst for improving the dehydrogenation performance of MgH2, however, an in-depth understanding of the mechanism is still lacking. Therefore, we constructed MgH2/graphene heterojunctions to deeply investigate the effect of graphene on the dehydrogenation performance of MgH2, and introduced noble metals (Pd and Pt) for further dehydrogenation performance enhancement. Our findings showed that graphene experienced difficulty in directly affecting the interaction on the MgH2 (110) surface, and the enhanced dehydrogenation of MgH2/graphene heterojunction resulted from the weakened Mg–H interaction via the special charge distribution in the interaction region and narrowing of the band gap due to graphene introduction. In addition, Pd and Pt intercalation enhanced the structural stability and comprehensively improved the dehydrogenation performance indicators. In particular, the altered interfacial properties of intercalated heterojunctions induced a two-step dehydrogenation reaction, resulting in Pd- and Pt-intercalated MgH2/graphene heterojunctions with a superior dehydrogenation performance.
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title_short	Enhancing dehydrogenation performance of MgH
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up_date	2024-07-06T23:48:52.488Z
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Enhancing dehydrogenation performance of MgH

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