Hydrogen Storage Capacity of Lead-Free Perovskite NaM<sub>T</sub>H<sub>3</sub> (M<sub>T</sub>=Sc, Ti, V): A DFT Study

<table class="table-group" id="tab3"><tr><td><table class="table"><tr><td class="thead-hr" colspan="5"><hr/></td></tr><tr class="thead"><td class="align_left">Compound</td><td class="align_center"><span style="width: 18.1457ptpx;"><svg height="11.8174pt" id="M59" style="vertical-align:-3.1815pt" version="1.1" viewbox="-0.0498162 -8.6359 18.1457 11.8174" width="18.1457pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"><g transform="matrix(.013,0,0,-0.013,0,0)"><path d="M645 631C614 643 545 666 457 666C215 666 23 519 23 283C23 90 158 -16 337 -16C412 -16 489 2 522 10C543 39 590 127 606 167L580 181C519 89 459 18 348 18C201 18 122 136 122 287C122 464 244 632 435 632C544 632 602 595 608 472L639 475C643 526 645 581 645 631Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,8.619,3.132)"><path d="M389 0V32C297 38 291 46 291 118V635C234 613 175 595 109 583V556L161 554C203 552 207 547 207 497V118C207 46 201 38 110 32V0H389Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,13.051,3.132)"><path d="M389 0V32C297 38 291 46 291 118V635C234 613 175 595 109 583V556L161 554C203 552 207 547 207 497V118C207 46 201 38 110 32V0H389Z"></path></g></svg></span></td><td class="align_center"><span style="width: 18.1457ptpx;"><svg height="11.8174pt" id="M60" style="vertical-align:-3.1815pt" version="1.1" viewbox="-0.0498162 -8.6359 18.1457 11.8174" width="18.1457pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"><g transform="matrix(.013,0,0,-0.013,0,0)"><path d="M645 631C614 643 545 666 457 666C215 666 23 519 23 283C23 90 158 -16 337 -16C412 -16 489 2 522 10C543 39 590 127 606 167L580 181C519 89 459 18 348 18C201 18 122 136 122 287C122 464 244 632 435 632C544 632 602 595 608 472L639 475C643 526 645 581 645 631Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,8.619,3.132)"><path d="M389 0V32C297 38 291 46 291 118V635C234 613 175 595 109 583V556L161 554C203 552 207 547 207 497V118C207 46 201 38 110 32V0H389Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,13.051,3.132)"><path d="M414 144C384 79 371 75 317 75H135L276 221C367 316 408 376 408 465C408 570 327 635 237 635C179 635 131 609 100 575L42 494L67 471C94 510 138 565 205 565C277 565 321 517 321 435C321 348 258 270 195 195C146 137 88 81 33 26V0H411C423 44 433 88 446 135L414 144Z"></path></g></svg></span></td><td class="align_center"><span style="width: 18.1457ptpx;"><svg height="11.8174pt" id="M61" style="vertical-align:-3.1815pt" version="1.1" viewbox="-0.0498162 -8.6359 18.1457 11.8174" width="18.1457pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"><g transform="matrix(.013,0,0,-0.013,0,0)"><path d="M645 631C614 643 545 666 457 666C215 666 23 519 23 283C23 90 158 -16 337 -16C412 -16 489 2 522 10C543 39 590 127 606 167L580 181C519 89 459 18 348 18C201 18 122 136 122 287C122 464 244 632 435 632C544 632 602 595 608 472L639 475C643 526 645 581 645 631Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,8.619,3.132)"><path d="M462 177V227H365V632H320C217 496 116 350 21 208V177H284V109C284 43 280 38 190 31V0H451V31C369 38 365 43 365 108V177H462ZM284 227H88C155 336 218 430 282 519H284V227Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,13.051,3.132)"><path d="M462 177V227H365V632H320C217 496 116 350 21 208V177H284V109C284 43 280 38 190 31V0H451V31C369 38 365 43 365 108V177H462ZM284 227H88C155 336 218 430 282 519H284V227Z"></path></g></svg></span></td><td class="align_center"><span style="width: 78.5214ptpx;"><svg height="14.0004pt" id="M62" style="vertical-align:-5.3645pt" version="1.1" viewbox="-0.0498162 -8.6359 78.5214 14.0004" width="78.5214pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"><g transform="matrix(.013,0,0,-0.013,0,0)"><path d="M645 631C614 643 545 666 457 666C215 666 23 519 23 283C23 90 158 -16 337 -16C412 -16 489 2 522 10C543 39 590 127 606 167L580 181C519 89 459 18 348 18C201 18 122 136 122 287C122 464 244 632 435 632C544 632 602 595 608 472L639 475C643 526 645 581 645 631Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,8.619,3.132)"><path d="M169 380V459C122 440 66 423 24 416V392C86 384 90 382 90 317V-135C90 -201 81 -207 17 -213V-240H253V-213C176 -207 169 -201 169 -125V6C182 -1 208 -11 238 -12C368 12 487 109 487 260C487 358 421 449 310 449C298 449 279 444 261 433L169 380ZM169 346C196 367 237 389 269 389C341 389 403 329 403 221C403 109 347 37 263 37C228 37 191 53 169 76V346Z"></path></g><g transform="matrix(.013,0,0,-0.013,17.535,0)"><path d="M535 323V373H52V323H535ZM535 138V188H52V138H535Z"></path></g><g transform="matrix(.013,0,0,-0.013,28.798,0)"><path d="M645 631C614 643 545 666 457 666C215 666 23 519 23 283C23 90 158 -16 337 -16C412 -16 489 2 522 10C543 39 590 127 606 167L580 181C519 89 459 18 348 18C201 18 122 136 122 287C122 464 244 632 435 632C544 632 602 595 608 472L639 475C643 526 645 581 645 631Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,37.417,3.132)"><path d="M389 0V32C297 38 291 46 291 118V635C234 613 175 595 109 583V556L161 554C203 552 207 547 207 497V118C207 46 201 38 110 32V0H389Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,41.849,3.132)"><path d="M414 144C384 79 371 75 317 75H135L276 221C367 316 408 376 408 465C408 570 327 635 237 635C179 635 131 609 100 575L42 494L67 471C94 510 138 565 205 565C277 565 321 517 321 435C321 348 258 270 195 195C146 137 88 81 33 26V0H411C423 44 433 88 446 135L414 144Z"></path></g><g transform="matrix(.013,0,0,-0.013,49.717,0)"><path d="M535 230V280H52V230H535Z"></path></g><g transform="matrix(.013,0,0,-0.013,60.254,0)"><path d="M645 631C614 643 545 666 457 666C215 666 23 519 23 283C23 90 158 -16 337 -16C412 -16 489 2 522 10C543 39 590 127 606 167L580 181C519 89 459 18 348 18C201 18 122 136 122 287C122 464 244 632 435 632C544 632 602 595 608 472L639 475C643 526 645 581 645 631Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,68.873,3.132)"><path d="M462 177V227H365V632H320C217 496 116 350 21 208V177H284V109C284 43 280 38 190 31V0H451V31C369 38 365 43 365 108V177H462ZM284 227H88C155 336 218 430 282 519H284V227Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,73.305,3.132)"><path d="M462 177V227H365V632H320C217 496 116 350 21 208V177H284V109C284 43 280 38 190 31V0H451V31C369 38 365 43 365 108V177H462ZM284 227H88C155 336 218 430 282 519H284V227Z"></path></g></svg></span></td></tr><tr><td class="thead-hr" colspan="5"><hr/></td></tr><tr><td class="align_left">NaScH<sub>3</sub></td><td class="align_center">129.85</td><td class="align_center">38.20</td><td class="align_center">50.98</td><td class="align_center">-12.77</td></tr><tr><td class="align_left">NaTiH<sub>3</sub></td><td class="align_center">118.25</td><td class="align_center">30.15</td><td class="align_center">38.74</td><td class="align_center">-8.60</td></tr><tr><td class="align_left">NaVH<sub>3</sub></td><td class="align_center">91.66</td><td class="align_center">22.07</td><td class="align_center">25.07</td><td class="align_center">-2.99</td></tr><tr class="table-tr"><td colspan="5"><hr class="tbody-hr"/></td></tr></table></td></tr></table>

<div>The calculated elastic constants (<span class="nowrap"><svg height="14.1649pt" id="M57" style="vertical-align:-5.529pt" version="1.1" viewbox="-0.0498162 -8.6359 15.0675 14.1649" width="15.0675pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"><g transform="matrix(.013,0,0,-0.013,0,0)"><path d="M645 631C614 643 545 666 457 666C215 666 23 519 23 283C23 90 158 -16 337 -16C412 -16 489 2 522 10C543 39 590 127 606 167L580 181C519 89 459 18 348 18C201 18 122 136 122 287C122 464 244 632 435 632C544 632 602 595 608 472L639 475C643 526 645 581 645 631Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,8.619,3.132)"><path d="M250 606C250 634 233 656 203 656C168 656 146 618 146 593C146 564 169 545 192 545C227 545 250 573 250 606ZM227 95L212 119C187 98 152 71 135 71C129 71 128 78 134 102L207 373C219 418 217 451 194 451C165 451 92 411 30 351L44 326C77 353 106 371 114 371C124 371 121 357 117 341L55 97C32 5 46 -12 70 -12C108 -12 191 51 227 95Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,10.5,3.132)"><path d="M400 606C400 634 383 656 353 656C316 656 294 620 294 593C294 564 317 545 343 545C375 545 400 573 400 606ZM366 351C379 413 381 451 356 451C323 451 251 408 183 341L199 313C223 335 267 365 277 365C285 365 284 354 277 312C245 132 222 27 193 -100C182 -148 160 -188 131 -188C113 -188 90 -178 75 -170C64 -164 55 -168 48 -175C38 -185 24 -203 24 -222S48 -257 71 -257C89 -257 131 -241 186 -192C243 -141 286 -46 310 74L366 351Z"></path></g></svg>)</span> and <svg height="14.0004pt" id="M58" style="vertical-align:-5.3645pt" version="1.1" viewbox="-0.0498162 -8.6359 14.0354 14.0004" width="14.0354pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"><g transform="matrix(.013,0,0,-0.013,0,0)"><path d="M645 631C614 643 545 666 457 666C215 666 23 519 23 283C23 90 158 -16 337 -16C412 -16 489 2 522 10C543 39 590 127 606 167L580 181C519 89 459 18 348 18C201 18 122 136 122 287C122 464 244 632 435 632C544 632 602 595 608 472L639 475C643 526 645 581 645 631Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,8.619,3.132)"><path d="M169 380V459C122 440 66 423 24 416V392C86 384 90 382 90 317V-135C90 -201 81 -207 17 -213V-240H253V-213C176 -207 169 -201 169 -125V6C182 -1 208 -11 238 -12C368 12 487 109 487 260C487 358 421 449 310 449C298 449 279 444 261 433L169 380ZM169 346C196 367 237 389 269 389C341 389 403 329 403 221C403 109 347 37 263 37C228 37 191 53 169 76V346Z"></path></g></svg> for NaM<sub>T</sub>H<sub>3</sub> (M<sub>T</sub>=Sc, Ti, V).</div>

International Journal of Energy Research

tab3

Table 3

Table 3: Hydrogen Storage Capacity of Lead-Free Perovskite NaM<sub>T</sub>H<sub>3</sub> (M<sub>T</sub>=Sc, Ti, V): A DFT Study 

International Journal of Energy Research

Hydrogen Storage Capacity of Lead-Free Perovskite NaMTH3 (MT=Sc, Ti, V): A DFT Study

Table 3

Hydrogen Storage Capacity of Lead-Free Perovskite NaM_TH₃ (M_T=Sc, Ti, V): A DFT Study